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ISSN: 0975-0851
Journal of Bioequivalence & Bioavailability
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In Silico Screening Major Spice Phytochemicals for their Novel Biological Activity and Pharmacological Fitness

Riju A*, Sithara K, Suja S. Nair, Shamina A and Santhosh J. Eapen

Bioinformatics Centre, Indian Institute of Spices Research, Calicut, Kerala 673 012

*Corresponding Author:
Dr. Riju A
Bioinformatics Centre
Indian Institute of Spices Research
Calicut, Kerala 673 012
Phone: 04952731566
E-mail: [email protected]

Received Date: June 27, 2009; Accepted Date: August 27, 2009; Published Date: August 28, 2009

Citation: Riju A, Sithara K, Nair SS, Shamina A, Eapen SJ (2009) In Silico Screening Major Spice Phytochemicals for their Novel Biological Activity and Pharmacological Fitness. J Bioequiv Availab 1: 063-073. doi: 10.4172/jbb.1000010

Copyright: © Riju A. This is an open-access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited.

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Abstract

Spices have been known for ages as effective therap eutic food. The power of spices to impart biologica l activity is now slowly reemerging as an area of interest. We have screened 328 compounds present in five major spices namely, cinnamon ( Cinnamomum verum ), nutmeg ( Myristica fragrans ), garcinia ( Garcinia cambogia) , allspice (Pimenta dioica) and black pepper ( Piper nigrum L.) for their biological activity as promising the rapeutic com- pounds. Out of 328 compounds analyzed, ascorbic aci d, nonaldehyde, delphinidin, malabaricone-B, malaba ricone- C, isoquercitrin, quercitrin, α -bisabolol, cis-nerolidol, γ -eudesmol, hexan-1-ol and n-octanal were reported a s non- carcinogenic and non-mutagenic phytochemicals. Biol ogical activity such as antiinflammatory, antioxida nt, anti- viral (HIV), antitoxic, free radical scavenging, ca rdioprotectant, hepatoprotectant, antitussive, anti hemorrhagic etc. were reported for these compounds. Drug likene ss of the compounds were checked with WDI rule and Lipinski’s rule of 5. Since the drug research starts with iden tification of a ‘lead molecule’ with required biolo gical activity, wide range of biological actions along with tox fre e findings may be efficiently used to develop lead candidate for human health benefits. The results of the study hav e been developed as a database. This can be accesse d through www.spices.res.in/passcom.

Keywords

Phytochemicals, Biological activity, Drug likeness; In silico ADMET

Introduction

A spice is a dried seed, fruit, root, bark or vegetative substance used in nutritionally insignificant quantities as a food additive for the purpose of flavoring, and sometimes as a preservative by killing or preventing the growth of harmful bacteria. Many of these substances are also used for other purposes, such as medicine, religious, rituals, cosmetics, perfumery or as vegetables. Spices in general are carminative. The indigenous system of medicine has given an extra special place to spices because of their unique medicinal properties. The power of spices to impart biological activity is now slowly reemerging as an area of interest.

The use of computational tools in the prediction of ADME/Tox properties of compounds is growing rapidly in drug discovery as the benefits they provide in high throughput and early application in drug design are realized. Since 1960’s, experience in medicinal chemistry has shown that the rigorous application of quantitative structure-activity relationship (QSAR) methods to homogeneous classes of chemicals inducing the same type of biological activity permits formulation of efficient quantitative models. These QSAR models contribute both to the elucidation of the action mechanisms and to the prediction of the biological activity of yet untested chemicals (Hansch, 1990). The use of QSAR methods has been exported from medicinal chemistry, where they presently constitute a basic building block in the design of new drugs, to the study of biological activities, including toxicity.

Numerous examples exist of drugs being withdrawn because of unacceptable toxicity in clinical trials and even after reaching the market-place. If these expensive failures can be identified and eliminated early in the drug discovery process, there is considerable scope for improving the efficiency and cost effectiveness of the industry. The maxim ‘Fail early, fail fast, fail cheaply’ is now firmly embedded in the minds of all drug discovery research managers. Since a typical drug takes 10–12 years, and costs up to US$500 million, to reach the market, it is important to discover its potential toxicity at an early stage. With the advent of cheminformatics tools and accuracy in predicting the toxicity in silico, the cost has reduced dramatically.

Materials and Methods

A total of 328 compounds present in five major spices cinnamon (Cinnamomum verum), nutmeg (Myristica fragrans), garcinia (Garcinia cambogia), allspice (Pimenta dioica L.) and black pepper (Piper nigrum L.) were screened for their biological activity for use as promising therapeutic compounds. The structure of these chemical compounds were obtained from PubChem (http://pubchem.ncbi.nlm.nih.gov/) and ChemSpider (http://www.chemspider.com/) and each chemical compound was drawn with chemical drawing tools such as ACD/ChemSketch and saved in the ‘.mol’ file format. The biological activities of the compounds were predicted individually with the help of PASS (Predicted Activity Spectrum for Substances) server (http://195.178.207.233/PASS/). ADME/T (Absorption Distribution Metabolism Excretion and Toxicity) properties were analyzed through computational methods such as PreADMET server (http://preadmet.bmdrc.org/) and Discoverygate database browser (https://www.discoverygate.com). Drug likeness of the compounds was tested with WDI rule and Lipinski’s rule of 5.

Results and Discussion

Biological activity is one of the most important characteristics of a chemical compound reflecting its interaction with living organisms. Three hundred and twenty eight compounds present in five major spices selected for this study have been listed in Table 1. The biological activities of each compound were predicted individually with the help of PASS (Predicted Activity Spectrum for Substances) server (Filimonov & Poroikov, 1996). ADME/T (Absorption Distribution Metabolism Excretion and Toxicity) properties were analyzed through computational methods such as PreADMET server and Discoverygate database browser. The server predicted mutagenicity to Salmonella strains - TA98, TA100 and TA1535 which are often used in Ames test (Ames et al., 1972) and the results were calculated both with consideration of metabolite (Metabolic activation by rat liver 10% homogenate, +S9) and without consideration of metabolite (no metabolic activation, -S9). The actual value of the prediction result is "positive" or "negative". The carcinogenicity was predicted based on the result from its model, which is built from the data of NTP (National Toxicology Program) and US FDA. Of the 328 compounds only 12 compounds were non-mutagenic and non-carcinogenic, all others showed toxicity either as mutagen or carcinogen. The 12 non-toxic compounds are ascorbic-acid, nonaldehyde, delphinidin, malabaricone-b, malabaricone-c, isoquercitrin, quercitrin, α-bisabolol, cis-nerolidol, γ-eudesmol, hexan-1-ol and n-octanal. The healing activity of malabaricone B and malabaricone C, the major antioxidant constituents of the spice Myristica malabarica against the indomethacin-induced gastric ulceration in mice was reported earlier (Banerjee et al., 2008). α-Bisabolol has antibacterial and antifungal activities, an indication of its defensive functions in plants (Mitova et al., 2003). It has promising activity against gram–negative and gram–positive bacteria. α-Bisabolol has long been used in cosmetics for its anti-inflammatory, healing and soothing and anti-microbial properties. α-Bisabolol is well suited for use in skin care preparations and can be useful in both sensitive skin and child/ baby products as a soothing agent.Delphinidin possesses antioxidant, anti-inflammatory, and antiangiogenic properties and is reported as a novel agent against human prostate cancer (PCa) (Hafeez et al., 2008). α -Bisabolol, was found to have a strong time- and dose-dependent cytotoxic effect on human and rat glioma cells (Elisabetta et al., 2004). Quercetrin and isoquercitrin are effective eosinophilic in?ammation suppressors, suggesting a potential for treating allergies (Rogerio et al., 2007). Apart from these we have identified compounds with biological activities such as antioxidant, antiviral (HIV), antitoxic, free radical scavenging, cardioprotectant, hepatoprotectant, antitussive, antihemorrhagic, immunostimulant etc. Important predicted activities of each compound is list in Table 2. Drug likeness of the compounds were checked by WDI rule and Lipinski’s rule of 5. Since drug research starts with identification of a ‘lead molecule’ with required biological activity, a wide range of biological actions along with tox free findings may be efficiently used to develop lead candidates for human health benefits. The effects described herein, as well as those observed by others investigators, together with the broad spectrum of the biological effects of these substances, strongly suggest that the compounds mentioned above have various therapeutic implications. The results of the study have been made as a database. This can be accessed through www.spices.res.in/passcom.

Sl No Generic name Lipinskis rule Lead like rule Ames test Carcinogenicity
(Mouse)
Carcinogenicity
(Rat)
1 (-)-Epicatechin Suitable Suitable * mutagen negative negative
2 (-)-Hydroxycitric acid Suitable Violated mutagen negative positive
3 (+)-Alpha-phellandrene Suitable Violated mutagen positive positive
4 (+)-Beta-pinene Suitable Suitable * mutagen negative positive
5 (+)-Borneol Suitable Suitable * mutagen negative positive
6 (+)-Limonene Suitable Violated mutagen negative positive
7 (+)-Linalool Suitable Suitable * mutagen negative negative
8 (E,E)-farnesol Suitable Suitable * non- mutagen positive negative
9 (E)-beta-ocimene Suitable Violated mutagen positive positive
10 (E)-cinnamaldehyde Suitable Suitable * mutagen negative negative
11 (E)-cinnamyl-acetate Suitable Suitable * mutagen negative positive
12 (E)-cinnamyl-alcohol Suitable Suitable * mutagen negative negative
13 (E)-methyl-cinnamate Suitable Suitable * mutagen negative negative
14 (E)-methyl-isoeugenol Suitable Suitable * mutagen positive positive
15 (Z)-beta-ocimene Suitable Violated mutagen positive positive
16 (Z)-cinnamaldehyde Suitable Suitable * mutagen negative negative
17 (Z)-cinnamyl-acetate Suitable Suitable * mutagen negative positive
18 (Z)-methyl-isoeugenol Suitable Suitable * mutagen positive positive
19 (Z,e)-alpha-farnesene Suitable Violated mutagen positive positive
20 1,8-cineole Suitable Suitable * mutagen positive positive
21 1-terpinen-4-ol Suitable Suitable * mutagen positive negative
22 2-methoxy-cinnamaldehyde Suitable Suitable * mutagen negative positive
23 2-methyl butyricacid Suitable Suitable * mutagen positive positive
24 2-methyl pentanoicacid(2-methylvalericacid) Suitable Violated mutagen negative positive
25 2-methyl-butanol Suitable Violated mutagen positive negative
26 2-methyl-butyl-acetate Suitable Suitable * non-mutagen positive positive
27 2-phenylacetaldehyde Suitable Suitable * mutagen negative negative
28 2-phenylethanol Suitable Suitable * mutagen positive negative
29 2-phenylethyl-benzoate Suitable Violated mutagen negative negative
30 2-phenylethyl-propionate Suitable Suitable * mutagen negative negative
31 2-undecanone Suitable Violated non-mutagen positive negative
32 2-vinylphenol Suitable Suitable * mutagen negative negative
33 3-phenylpropanal Suitable Suitable * mutagen negative negative
34 Acetic-acid Suitable Violated non-mutagen negative positive
35 Acetone Suitable Violated mutagen negative negative
36 Acetyl-eugenol Suitable Suitable * mutagen positive positive
37 Allo-aromadendrene Suitable Violated mutagen negative positive
38 Alpha-bergamotene Suitable Violated non -mutagen positive positive
39 Alpha-bisabolol Suitable Violated non-mutagen negative negative
40 Alpha-cadinene Suitable Violated mutagen positive positive
41 Alpha-cis-bergamotene Suitable Violated non-mutagen positive positive
42 Alpha-copaene Suitable Violated non-mutagen negative positive
43 Alpha-cubebene Suitable Violated non-mutagen negative positive
44 Alpha-farnesene Suitable Violated mutagen positive positive
45 Alpha-guaiene Suitable Violated mutagen negative positive
46 Alpha-gurjunene Suitable violated non-mutagen negative positive
47 Alpha-humulene Suitable Violated non-mutagen positive positive
48 Alpha-muurolene Suitable Violated mutagen positive positive
49 Alpha-p-dimethyl-styrene Suitable Violated mutagen negative negative
50 Alpha-phellandrene Suitable Violated mutagen positive positive
51 Alpha-pinene Suitable Suitable * mutagen negative positive
52 Alpha-santalene Suitable Violated non-mutagen negative positive
53 Alpha-selinene Suitable Violated mutagen negative positive
54 Alpha-terpeneol Suitable Suitable * mutagen negative negative
55 Alpha-terpenyl acetate Suitable Suitable * mutagen positive negative
56 Alpha-terpinene Suitable Violated mutagen positive positive
57 Alpha-terpineol Suitable Suitable * mutagen negative negative
58 Alpha-thujene Suitable Suitable * mutagen negative positive
59 Alpha-trans-bergamotene Suitable Violated non-mutagen positive positive
60 Alpha-ylangene Suitable Violated non- mutagen negative positive
61 Anisole Suitable Suitable * mutagen positive negative
62 Ar-curcumene Suitable Violated mutagen positive positive
63 Aromadendrene Suitable Violated mutagen negative positive
64 Ascorbic-acid Suitable Violated non- mutagen negative negative
65 Benzaldehyde Suitable Suitable * mutagen negative negative
66 Benzoic acid Suitable Violated mutagen negative negative
67 Benzyl-acetate Suitable Suitable * mutagen negative negative
68 Benzyl-alcohol Suitable Suitable * mutagen negative negative
69 Benzyl-benzoate Suitable Violated mutagen positive negative
70 Beta-bisabolene Suitable Violated mutagen negative positive
71 Beta-bisabolol Suitable Violated non-mutagen positive negative
72 Beta-carotene Violated Violated non- mutagen positive positive
73 Beta-caryophyllene Suitable Suitable * mutagen negative positive
74 Beta-caryophyllene alcohol Suitable Violated mutagen negative positive
75 Beta-caryophyllene-oxide Suitable Violated mutagen positive positive
76 Beta-copaene Suitable Violated mutagen negative positive
77 Beta-cubebene Suitable Violated mutagen negative positive
78 Beta-elemene Suitable Violated mutagen negative positive
79 Beta-farnesene Suitable Violated non-mutagen positive positive
80 Beta-humulene Suitable Violated mutagen positive positive
81 Beta-phellandrene Suitable Violated mutagen negative positive
82 Beta-pinene Suitable Suitable * mutagen negative positive
83 Beta-selinene Suitable Violated mutagen negative positive
84 Beta-sitosterol Suitable Violated non- mutagen positive negative
85 Beta-terpineol Suitable Violated mutagen negative negative
86 Borneol Suitable Suitable * mutagen negative positive
87 Borneol-acetate Suitable Suitable * mutagen negative positive
88 Bulnesol Suitable Violated mutagen negative negative
89 Butyric acid Suitable Violated mutagen negative negative
90 Caffeic-acid Suitable Violated mutagen negative positive
91 Calamenene Suitable Violated mutagen positive negative
92 Calcium-oxalate Failed Failed mutagen out of range out of range
93 Campesterol Suitable Violated non- mutagen positive negative
94 Camphene Suitable Suitable * mutagen negative positive
95 Camphor Suitable Suitable * mutagen negative positive
96 Caprylic-acid Suitable Suitable * mutagen negative positive
97 Car-3-ene Suitable Suitable * mutagen negative positive
98 Carvacrol Suitable Violated mutagen negative negative
99 Carvone Suitable Suitable * mutagen negative positive
100 Caryophyllene Suitable Violated mutagen negative positive
101 Caryophyllene oxide Suitable Violated mutagen positive positive
102 Caryophyllene-alcohol Suitable violated mutagen negative positive
103 Cerotic-acid Suitable Violated non -mutagen negative positive
104 Cerotinic-acid Suitable Violated non -mutagen negative positive
105 Chavicol Suitable Suitable * mutagen positive negative
106 Cineole Suitable Suitable * mutagen positive positive
107 Cinnamaldehyde Suitable Suitable * mutagen negative negative
108 Cinnamic acid Suitable Violated mutagen negative negative
109 Cinnamic-acid-ethyl-ester Suitable Suitable * mutagen negative negative
110 Cinnamic-acid-methyl-ester Suitable Suitable * mutagen negative negative
111 Cinnamic-alcohol Suitable Suitable * mutagen negative negative
112 Cinnamyl-acetate Suitable Suitable * mutagen negative negative
113 Cinnamyl-alcohol Suitable Suitable * mutagen negative negative
114 Cis-beta-ocimene Suitable Violated mutagen positive positive
115 Cis-carveol Suitable Suitable * mutagen positive negative
116 Cis-cinnamaldehyde Suitable Suitable * mutagen negative negative
117 Cis-isoelemicin Suitable Suitable * mutagen positive positive
118 Cis-linalol-oxide Suitable Suitable * mutagen positive positive
119 Cis-nerolidol Suitable Violated non-mutagen negative negative
120 Cis-ocimene Suitable Violated mutagen positive positive
121 Cis-p-2-menthen-1-ol Suitable Suitable * mutagen negative negative
122 Cis-piperitol suitable Suitable * mutagen positive negative
123 Cis-sabinene hydrate Suitable Suitable * mutagen negative positive
124 Citirc acid Suitable Violated mutagen negative positive
125 Citronellal Suitable Suitable * mutagen positive negative
126 Citronellol Suitable Violated non-mutagen positive negative
127 Citronellol-acetate Suitable Violated non -mutagen positive positive
128 Coniferaldehyde Suitable Suitable * mutagen negative positive
129 Copaene Suitable Violated non-mutagen negative positive
130 Coumarin Suitable Suitable * mutagen positive positive
131 Cryptone Suitable Suitable * mutagen negative negative
132 Cubebol Suitable Suitable * non-mutagen positive positive
133 Cumene Suitable Violated mutagen positive negative
134 Cuminaldehyde Suitable Suitable * mutagen negative negative
135 Cyanidin Failed Failed mutagen negative negative
136 Cyclosativene Suitable Violated mutagen negative positive
137 Cymene Suitable Violated mutagen positive negative
138 D-alpha-pinene Suitable Suitable * mutagen negative positive
139 D-borneol Suitable Suitable * mutagen negative positive
140 Dehydrodiisoeugenol Suitable Violated mutagen negative positive
141 Delphinidin Failed Failed non -mutagen negative negative
142 Delta-3-carene Suitable Suitable * mutagen negative positive
143 Delta-cadinene Suitable Violated mutagen positive positive
144 Delta-elemene Suitable Violated mutagen negative positive
145 Delta-selinene Suitable Violated non-mutagen positive positive
146 Dihydrocarveol Suitable Suitable * mutagen negative negative
147 Dihydrocarvone Suitable Suitable * mutagen negative positive
148 Dihydrocinnamaldehyde Suitable Suitable * mutagen negative negative
149 Dipentene Suitable Violated mutagen negative positive
150 Dl-limonene Suitable Violated mutagen negative positive
151 Docosane Suitable Violated non-mutagen positive positive
152 Dodecane Suitable Violated non-mutagen negative positive
153 Eicosane Suitable Violated non-mutagen negative positive
154 Elemene Suitable Violated mutagen negative positive
155 Elemicin Suitable Suitable * mutagen positive positive
156 Elemol Suitable Violated non-mutagen negative positive
157 Epi-cubenol Suitable Violated mutagen positive negative
158 Epiglobulol Suitable Violated non-mutagen negative positive
159 Estragole Suitable Suitable * mutagen positive negative
160 Ethyl-benzoate Suitable Suitable * mutagen negative negative
161 Ethyl-cinnamate Suitable Suitable * mutagen positive negative
162 Eugenol Suitable Suitable * mutagen positive positive
163 Eugenol-acetate Suitable Suitable * mutagen positive positive
164 Eugenol-methyl-ether Suitable Suitable * mutagen positive positive
165 Farnesol Suitable Violated non- mutagen positive negative
166 Fenchone Suitable Suitable * mutagen negative positive
167 Fenchyl-alcohol Suitable Suitable * mutagen negative positive
168 Formic-acid Suitable Violated mutagen negative positive
169 Furfural Suitable Violated mutagen positive positive
170 Furfuraldehyde Suitable Violated mutagen positive positive
171 Furfurol Suitable Violated mutagen positive positive
172 Gambogic-acid Violated Violated non-mutagen positive negative
173 Gamma-cadinene Suitable Violated mutagen negative positive
174 Gamma-eudesmol Suitable Violated non-mutagen negative negative
175 Gamma-humulene Suitable Violated mutagen positive positive
176 Gamma-muurolene Suitable Violated mutagen negative positive
177 Gamma-terpinene Suitable Violated mutagen positive positive
178 Gamma-terpineol Suitable Suitable * mutagen negative negative
179 Garcinol Violated Violated mutagen positive negative
180 Gentisic-acid Suitable Violated mutagen negative positive
181 Geranial Suitable Violated mutagen positive positive
182 Geraniol Suitable Violated mutagen positive negative
183 Geraniol-acetate Suitable Violated non- mutagen positive positive
184 Geranyl-acetate Suitable Violated non- mutagen positive positive
185 Germacrene D Suitable Violated mutagen positive positive
186 Globulol Suitable Violated non-mutagen negative positive
187 Glyceryl-trimyristate Violated Violated non-mutagen positive positive
188 Guaiacin Violated Violated non-mutagen positive negative
189 Hedycaryol Suitable Violated non-mutagen negative positive
190 Heptadecane Suitable Violated non-mutagen negative positive
191 Heptadecanoic-acid Suitable Violated non-mutagen negative positive
192 Heptanal Suitable Suitable * mutagen negative negative
193 Hexadecane Suitable Violated non-mutagen negative positive
194 Hexan-1-ol Suitable Suitable * non- mutagen negative negative
195 Hexanoic acid(caproic acid) Suitable Violated mutagen negative positive
196 Humulene Suitable Violated non- mutagen positive positive
197 Humulene-epoxide Suitable Violated mutagen positive positive
198 Iso caryophyllene Suitable Violated mutagen negative positive
199 Iso elemicin Suitable Suitable * mutagen positive positive
200 Iso pinocamphone Suitable Suitable * mutagen negative negative
201 Isoborneol Suitable Suitable * mutagen negative positive
202 Isocaryophyllene Suitable Violated mutagen negative positive
203 Isoelemicin Suitable Suitable * mutagen positive positive
204 Isoeugenol Suitable Suitable * mutagen negative positive
205 Isoeugenol-methyl-ether Suitable Suitable * mutagen positive positive
206 Isoquercitrin Violated Violated non-mutagen negative negative
207 Isovaleraldehyde Suitable Violated mutagen negative negative
208 Kaempferol Suitable Suitable * mutagen negative positive
209 Lauric-acid Suitable Violated mutagen negative positive
210 Ledene Suitable Violated non-mutagen negative positive
211 Ledol Suitable Violated non-mutagen positive positive
212 Licarin-a Suitable Violated mutagen negative positive
213 Licarin-b Suitable Violated mutagen negative positive
214 Limonene Suitable Violated mutagen negative positive
215 Linalool Suitable Suitable * mutagen negative positive
216 Linalool-acetate Suitable Violated mutagen positive positive
217 Linoleic-acid Suitable Violated mutagen positive positive
218 Malabaricone-b Suitable Violated non-mutagen negative negative
219 Malabaricone-c Suitable Violated non-mutagen negative negative
220 Malic-acid Suitable Violated mutagen negative positive
221 Mannitol Suitable Violated mutagen negative negative
222 Methoxyeugenol Suitable Violated mutagen positive positive
223 Methyl carvacrol Suitable Violated mutagen positive negative
224 Methyl citronellate Suitable Violated non-mutagen positive positive
225 Methyl eugenol Suitable Suitable * mutagen positive positive
226 Methyl geranate Suitable Violated mutagen positive positive
227 Methyl heptanoate Suitable Suitable * mutagen positive positive
228 Methyl heptenone Suitable Suitable * mutagen negative negative
229 Methyl octanoate Suitable Suitable * mutagen positive positive
230 Methyl-benzoate Suitable Suitable * mutagen negative negative
231 Methyl-chavicol Suitable Suitable * mutagen positive negative
232 Methyl-cinnamate Suitable Suitable * mutagen negative negative
233 Methyl-eugenol Suitable suitable * mutagen positive positive
234 Methyl-isoeugenol Suitable Suitable * mutagen positive positive
235 Methyl-n-amylketone Suitable Suitable * mutagen negative negative
236 Methyl-vinyl-ketone Suitable Suitable * mutagen negative positive
237 M-methyl acetophenone Suitable Suitable * mutagen negative negative
238 Myrcene Suitable Violated mutagen negative positive
239 Myristic-acid Suitable Violated non- mutagen negative positive
240 Myristicin Suitable Suitable * mutagen positive positive
241 Myrtenal Suitable Suitable * mutagen negative negative
242 Myrtenol Suitable Suitable * mutagen negative negative
243 N-butyrophenone Suitable Suitable* mutagen negative negative
244 Nerol Suitable Violated mutagen positive negative
245 Nerol-acetate Suitable Violated non -mutagen positive positive
246 Niacin Suitable Violated mutagen negative negative
247 N-nonadecane Suitable Violated non-mutagen negative positive
248 N-nonane Suitable Violated non-mutagen positive positive
249 N-octanal Suitable Suitable * non- mutagen negative negative
250 Nonadecane suitable Violated non-mutagen negative positive
251 N-tridecane Suitable Violated non-mutagen negative positive
252 Octadecane Suitable Violated non-mutagen negative positive
253 Octanoic-acid Suitable Suitable * mutagen negative positive
254 Octanol Suitable Suitable* non-mutagen positive negative
255 Oleanolic-acid Suitable Violated non-mutagen positive positive
256 Oleic-acid Suitable Violated mutagen negative positive
257 O-methoxycinnamaldehyde Suitable Suitable * mutagen negative positive
258 Oxalic-acid Suitable Violated mutagen negative positive
259 Palmitic-acid Suitable Violated non-mutagen negative positive
260 P-coumaric-acid Suitable Violated mutagen negative positive
261 P-cymene Suitable Violated mutagen positive negative
262 P-cymene-8-ol Suitable Suitable * mutagen negative negative
263 N-Nonaldehyde Suitable Violated non- mutagen negative negative
264 Pentadecane Suitable Violated non-mutagen negative positive
265 Pentadecanoic-acid Suitable Violated non -mutagen negative positive
266 Pentanol Suitable Violated non-mutagen positive negative
267 Phellandral Suitable Suitable * mutagen positive negative
268 Phellandrene Suitable Violated mutagen positive positive
269 Phenyl aceticacid Suitable Violated mutagen negative negative
270 Phenyl-ethyl-alcohol Suitable Suitable * mutagen positive negative
271 Phenylpropyl-acetate Suitable Suitable * mutagen negative negative
272 Pinocamphone Suitable Suitable* mutagen negative negative
273 Pinol Suitable Suitable * mutagen positive negative
274 Piperidine Suitable Violated mutagen positive positive
275 Piperitone Suitable Suitable * mutagen positive positive
276 Piperonal Suitable Suitable * mutagen negative positive
277 Piperonic acid Suitable Violated mutagen negative positive
278 P-methyl acetophenone Suitable Suitable * mutagen negative negative
279 Proanthocyanidin Violated Violated non- mutagen negative positive
280 Proanthocyanidin-a-2 Violated Violated non- mutagen negative positive
281 Proanthocyanidin-b2 Violated Violated non- mutagen negative positive
282 Proanthocyanidin-b5 Violated Violated non- mutagen negative positive
283 Proanthocyanidin-c1 Violated Violated non- mutagen negative positive
284 Proanthocyanidins Violated violated non-mutagen negative positive
285 Quercetin Suitable Suitable* mutagen negative positive
286 Quercitrin Violated Violated non-mutagen negative negative
287 Riboflavin Suitable Violated mutagen negative negative
288 Sabinene Suitable Suitable * mutagen negative positive
289 Safrole Suitable Suitable* mutagen positive positive
290 Salicylates Suitable Violated mutagen negative negative
291 Sarisan Suitable Suitable * mutagen positive positive
292 Sclareol Suitable Violated mutagen negative positive
293 Sesquiterpenes Suitable Violated non- mutagen positive negative
294 Spathulenol Suitable Violated mutagen positive positive
295 Stearic-acid Suitable Violated non -mutagen negative positive
296 Stigmasterol Suitable Violated non- mutagen positive positive
297 Succinic-acid Suitable Violated mutagen negative positive
298 Tannins Violated Violated mutagen negative negative
299 Tartaric-acid Suitable Violated mutagen negative positive
300 Terpinen-4-ol Suitable Suitable * mutagen negative negative
301 Terpineol Suitable Suitable* mutagen negative negative
302 Terpinolene Suitable Violated mutagen positive positive
303 Tetracosane Suitable Violated non-mutagen positive positive
304 Tetradecane Suitable Violated non-mutagen negative positive
305 Thiamin Suitable Violated mutagen negative negative
306 T-muurolol Suitable Violated mutagen negative negative
307 Toluene Suitable Violated mutagen negative negative
308 Trans-2-hexenal Suitable Violated mutagen negative negative
309 Trans-anethole Suitable Suitable * mutagen positive negative
310 Trans-beta-ocimene Suitable Violated mutagen positive positive
311 Trans-carveol Suitable Suitable * mutagen positive negative
312 Trans-cinnamaldehyde Suitable Suitable* mutagen negative negative
313 Trans-cinnamic-acid Suitable Violated mutagen negative negative
314 Trans-linalol-oxide Suitable Suitable * mutagen positive negative
315 Trans-linalool-oxide Suitable Suitable * mutagen positive positive
316 Trans-ocimene Suitable Violated mutagen positive positive
317 Trans-pinocarveol Suitable Suitable * mutagen negative negative
318 Trans-piperitol Suitable Suitable * mutagen positive negative
319 Tricosane Suitable Violated non-mutagen positive positive
320 Tridecane Suitable Violated non-mutagen negative positive
321 Tridecanoic-acid Suitable Violated non -mutagen negative positive
322 Trimyristin Violated Violated non -mutagen positive positive
323 Undecane Suitable Violated non-mutagen negative positive
324 Valeraldehyde Suitable Violated mutagen negative negative
325 Vanillin Suitable Suitable* mutagen negative positive
326 Viridifloral Suitable Violated non-mutagen negative positive
327 Zingiberene Suitable Violated mutagen positive positive
328 Zonarene Suitable Violated mutagen positive positive

Table 1: Druglikness and Toxicity prediction of 328 compounds from 5 spices. *suitable if its binding affinity is greater than 0.1 microM.

Sl No Compound Name Predicted Biological Effects
1 Ascorbic acid Antiviral (Herpes, Influenza, Hepatitis), Antiprotozoal, Antibacterial, Antitoxic, Antipruritic, Hypolipemic, Antidiabetic, Antiinflammatory, Antineoplastic, Antiparasitic, Antiischemic, Antioxidant, Antianginal
2 α-Bisabolol Antiviral, Antiprotozoal, Antitussive, Antibacterial, Antitoxic, Hypolipemic, Antiinflammatory, Antidiabetic
3 N-Nonaldehyde Antiviral (Herpes, Influenza, Hepatitis, Adenovirus, HIV), Antiprotozoal, Antiinflammatory, Antineoplastic, Antiinfertility, Antihelmintic
4 Delphinidin Antiviral (Herpes, Hepatitis, HIV), Antiprotozoal, Antibacterial, Antipruritic, Antiinflammatory
5 Malabaricone-B Antiviral (Herpes, Hepatitis, HIV), Antitoxic, Antipruritic, Antiinflammatory, Antineoplastic
6 Malabaricone-C Antiviral (Herpes, Hepatitis, HIV), Antitoxic, Antipruritic, Antidiabetic, Cardiotonic, Antiinflammatory
7 Isoquercitrin, Antiviral (Herpes, Hepatitis, HIV), Antibacterial, Antiprotozoal, Antifungal, Antitoxic, Antipruritic
8 Quercitrin, Antiviral (Herpes, Influenza, HIV), Antibacterial, Antiprotozoal, Antitoxic, Antipruritic, Antiinflammatory, Antineoplastic, Antiischemic, Hemostatic
9 cis-Nerolidol Antiviral (Herpes, Influenza, HIV), Antiprotozoal, Antibacterial, Antitoxic, Hypolipemic, Antiinflammatory, Antineoplastic
10 γ -Eudesmol, Antiviral (Herpes), Antiprotozoal, Antineoplastic, Antibacterial, Antitussive, Autoimmune disorders treatment
11 Hexan-1-ol Antiviral (Herpes, Influenza, Hepatitis, Adenovirus, HIV), Antiprotozoal, Antibacterial, Antitoxic, Antipruritic, Antiinflammatory, Cardiotonic, Antineoplastic
12 n-Octanal Antiviral (Herpes, Influenza, Hepatitis, Adenovirus, HIV), Antiprotozoal, Antitoxic, Antiinflammatory, Antineoplastic 

Table 2. List of non toxic compounds having biological activity predicted by in silico method.

Acknowledgements

This work was supported by a grant from Department of Biotechnology (BTISnet), Government of India, New Delhi, India.

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