Affiliation:
1. Department of Biotechnology, Indian Institute of Technology Roorkee, Roorkee-247667, Uttarakhand, India
2. Discipline of Biosciences & Biomedical Engineering, Indian Institute of Technology Indore, Indore-453552, India
Abstract
Application of computational tools and techniques has emerged as an invincible instrument
to unravel the structure-function relationship and offered better mechanistic insights in the designing
and development of new drugs along with the treatment regime. The use of in silico tools equipped
modern chemist with armamentarium of extensive methods to meticulously comprehend the structural
tenacity of receptor-ligand interactions and their dynamics. In silico methods offers a striking
property of being less resource intensive and economically viable as compared to experimental
evaluation. These techniques have proved their mettle in the designing of potential lead compounds to
combat life-threatening diseases such as AIDS, cancer, tuberculosis, malaria, etc. In the present
scenario, computer-aided drug designing has ascertained an essential and indispensable gizmo in
therapeutic development. This review will present a brief outline of computational methods used at
different facets of drug designing and its latest advancements. The aim of this review article is to
briefly highlight the methodologies and techniques used in structure-based/ ligand-based drug designing
viz., molecular docking, pharmacophore modeling, density functional theory, protein-hydration
and molecular dynamics simulation which helps in better understanding of macromolecular events
and complexities.
Publisher
Bentham Science Publishers Ltd.
Subject
Drug Discovery,General Medicine
Cited by
7 articles.
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