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Neuropathic pain occurs as a result of trauma or injury to a peripheral nerve due to damage or dysfunction of the nervous system under various disease conditions. Lysosomal Cysteine protease cathepsin S (CatS) plays a crucial role for the
maintenance of neuropathic pain and spinal microglia activation. Thus, effective CatS inhibitors may be of significant therapeutic
importance. In this study, a 3D pharmacophore mapping studies were undertaken for different series of synthetic derivatives. A five point pharmacophore with three hydrogen bond acceptors (A) one hydrogen bond donor (D), and one hydrophobic feature (H) as pharmacophoric features were developed. The pharmacophore hypothesis was validated with enrichment calculation best pharmacophore further yielded a statistically significant 3D-QSAR model, with a correlation coefficient of R2 = 0.992 for training set compounds. The model generated showed excellent predictive power, with a correlation coefficient of Q2 = 0.7. The model
was then employed as 3D search query to screen against public and private compound libraries (Asinex, BITS database) in-order to identify a new scaffold. Best hit compounds were selected from virtual screening for the enzyme inhibitory In-vitro activity against CatS enzyme. Inhibitors IC50 value below 50μM were considered as potential selective non-peptidic and non-covalent inhibitors for CatS. Backbone structural scaffold features and the contour maps delivered from the built 3D QSAR models could serve as building blocks in designing novel drug molecules for CatS.
Madhu Babu Battu has completed his M.S (Pharm) from National Institute of Pharmaceutical Education and Research (NIPER), Hajipur. Currently,
he is pursuing PhD from Pharmacy department at Birla Institute of Technology and Sciences (BITS-Pilani), Hyderabad campus, Jawaharnagar,
Hyderabad. He has awarded CSIR-Senior Research Fellow from HRDG-CSIR, New Delhi in February 2012.
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