Title:Critical Role of Computer Simulations in Drug Discovery and Development
Volume: 17
Issue: 21
Author(s): Prachi Srivastava*Anshul Tiwari
Affiliation:
- AMITY Institute of Biotechnology, AMITY University Uttar Pradesh Lucknow, Lucknow, UP,India
Keywords:
Drug discovery, CADD, Homology modeling, molecular interaction, simulations, neurological disorders.
Abstract: The last couple of decades has witnessed that an amalgamation of multidisciplinary branches
of science come together in the form of ‘Bioinformatics’ and made a substantial impact on the drug designing
process. The applicability of Bioinformatics approaches has been able to lower down the overall
cost and time of drug discovery and development. The Computer Aided Drug Designing System
(CADDS) using extensive applicability of Bioinformatics has been recognized as one step ahead to carry
out the primary high throughput virtual screening as an economically viable solution to the problem. The
present article discusses the applicability of various Bioinformatics tools for virtual screening and molecular
dynamics of selected molecules/ active ingredients derived from herbs, semi-synthetic and synthetic
compounds, to predict their possible therapeutic interventions in diabetes induced neuropathy and
neurodegenerative disorders. The article ends by summarizing the application of the virtual screening,
lead optimization and predictions of bioavailability and bioactivity in the experimental drug development
research.
