Skip to main content

MINI REVIEW article

Front. Drug Discov.
Sec. In silico Methods and Artificial Intelligence for Drug Discovery
Volume 4 - 2024 | doi: 10.3389/fddsv.2024.1424402
This article is part of the Research Topic Structure-Based Design View all 3 articles

Role of physicochemical and topological parameters in drug design

Provisionally accepted
Dr. Shweta Sharma Dr. Shweta Sharma 1*Janki Darlami Janki Darlami 2
  • 1 Career College, Bhopal, Bhopal, India
  • 2 Mansarovar Global University, Bhopal, India

The final, formatted version of the article will be published soon.

    Quantitative structure activity relationship (QSAR) is a widely used tool in rational drug design which establish relations between the physicochemical and topological descriptors of ligands with their biological activities. Obtained QSAR models help to identify descriptors which play pivotal role in the biological activity of ligands. This not only help to predict new compounds with desirable biological activity but also helps to design new compounds with better activities and low toxicities. QSAR commonly uses Lipophilicity (LogP), Hydrophobicity (LogD), Water solubility (LogS), Acid-Base dissociation constant (pKa), Dipole Moment, Highest occupied molecular orbital (HOMO), Lowest unoccupied molecular orbital (LUMO), Molecular weight (MW), Molar volume (MV), Molar refractivity (MR) and Kappa index as physicochemical parameters. Some commonly used topological indices in QSAR are; Wiener index, Platt indices, Hosoya index, Zagreb indices, Balaban index and Estate index. This review presents brief description of significance of most extensively used physicochemical and topological parameters in drug design.

    Keywords: ligand based drug design, QSAR, QSPR, physicochemical descriptor, Topological descriptor

    Received: 28 Apr 2024; Accepted: 31 May 2024.

    Copyright: © 2024 Sharma and Darlami. This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) or licensor are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.

    * Correspondence: Dr. Shweta Sharma, Career College, Bhopal, Bhopal, India

    Disclaimer: All claims expressed in this article are solely those of the authors and do not necessarily represent those of their affiliated organizations, or those of the publisher, the editors and the reviewers. Any product that may be evaluated in this article or claim that may be made by its manufacturer is not guaranteed or endorsed by the publisher.