Virtual Screening For The Discovery Of New Anticoagulants | 19829
ISSN: 0975-0851
Journal of Bioequivalence & Bioavailability
Open Access
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T
he discovery of novel anticoagulants without side effects is one of the main problems of haemostasis. Ever since the
discovery of the anticoagulant properties of hirudin from the leech saliva, the increasing relevance of thromboembolic
diseases has encouraged a continuous search for new compounds with anticoagulant activity, which have led to the development
of the new commercially available anticoagulants. One of the targets for prophylaxis and treatment of thromboembolic
diseases is the plasma anticoagulant antithrombin. This protein circulates in blood in a metastable conformation, in which
the reactive centre loop is partially inserted and is only activated by heparin and heparin sulfate glycosaminoglycans on the
injured subendothelium. Accordingly sulfated polysaccharide heparin chains with different size, from unfractionated to the
essential pentasaccharide, have been used with more or less success in anticoagulant therapy and thromboprophilaxis. In
the last decades new molecules able to bind antithrombin have been identified. The strategies used in this search have been
based mainly on the synthesis or chemical modification of existing drugs, or in the application of natural compounds with
similar properties to those currently used. Examples for such compounds are lignins and flavonoids, highly sulfated small
organic ligands that seem to have similar properties to heparins. Therefore, the discovery of novel or improved drugs for
given diseases or special groups of patients, is a very slow and expensive process. Nevertheless, recent results obtained by the
speaker demonstrate the discovery using Virtual Screening (VS) of a novel molecular scaffold, different to the previous ones
based on heparin. Using this alternate approach, a large database of millions of chemical compounds is screened
in-silico
and
affinity-ranking is used to identify some at least weakly-binding molecules for further refinement. Aided by ever-increasing
computational power, VS is an appealing and cost-effective approach to tap into the wealth of available structural information.
Consequently, novel and enhanced VS methodologies, conveniently exploited in innovative drug discovery strategies can lead
to significant and quantifiable developments.
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