title: Critical Role of Computer Simulations in Drug Discovery and Development.
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.
authors.affiliation: AMITY Institute of Biotechnology, AMITY University Uttar Pradesh Lucknow, Lucknow, UP, India.
authors.forename: Prachi
authors.initials: P
authors.lastname: Srivastava
authors.affiliation: Department of Ophthalmology, King George's Medical University, Lucknow, UP, India.
authors.forename: Anshul
authors.initials: A
authors.lastname: Tiwari
mesh_terms: D019295:Computational Biology; D003198:Computer Simulation; D017076:Computer-Aided Design; D055808:Drug Discovery; D006801:Humans
keywords: CADD; Drug discovery; Homology modeling; molecular interaction; neurological disorders; simulations