A Brief Review on Smart Drug Design in Favour of Improving Health Indicator
Abstract
The drug is a vital need in contemporary scenarios. Relevant to the traditional methods of drug designing like structural-based drug design and computer-aided drug design, Molecular Docking (MD) is a more complicated and intelligent tool. Approaching the precise three-dimensional binding site or pose of the drug candidate with the receptor is the target of ligand-receptor docking. It calculates the preciseness of drug candidates with receptors. Lead optimisation is assessed by the combinatorial libraries and provides the beneficial or harmful consequences of drug-receptor interaction. It can be difficult to interpret the outcomes of stochastic search methods and establishing the input structures for docking is just as important as docking itself. Based on the system’s overall energy, docking simulations forecast an optimum docked conformer. Despite all viable strategies, the difficulties still lay in ligand chemistry like tautomerism and ionisation, the rigidity of receptors like multi-confirmation of the drug candidate for the same receptor, and the interaction of the drug with the precise binding site. This article briefly discusses a few significant features of MD, including its techniques, kinds, applications, and problems.
How to cite this article:
Kumar V, Dobhal K, Guleria I, Bhawna, Rautela J. A Brief Review on Smart Drug Design in Favor of Improving Health Indicator. Chettinad Health City Med J. 2024;13(3):87-98.
DOI: https://doi.org/10.24321/2278.2044.202449
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