Affiliation:
1. Molecular Modelling and Computer‐Aided Drug Discovery Laboratory, Department of Bioinformatics Central University of South Bihar, School of Earth Biological and Environmental Sciences Gaya India
Abstract
AbstractBACKGROUNDHerbicide use has been a great add‐on in agriculture, aiding weed management in crop fields, thereby escalating crop production. However, the development of resistance in weeds against the existing herbicides is a setback. The development of herbicide resistance has compelled the agrochemical industries to replace existing herbicides with novel agrochemicals. Developing new herbicide molecules through traditional methods is time‐consuming and cost‐prohibitive. The use of high‐throughput virtual screening (HTVS) through physicochemical properties, de novo design and combinatorial design of molecules with cutting‐edge computational methods is an alternative to the traditional techniques in lead molecule discovery. The lack of optimal physicochemical criteria for screening herbicide‐like molecules has become a hindrance in the process.RESULTSIn this study, physicochemical parameters [molecular weight, aromatic atoms, rotatable bonds, hydrogen‐bonding capacity, topological polar surface area (TPSA), polarity and solubility] of known herbicide molecules have been studied and evaluated, and optimal criteria have been proposed for target‐specific herbicides. Properties including molecular weight and hydrogen (H)‐bond acceptor atoms tend to have higher values, but the range of H‐bond donor atoms is relatively lower. These are distinguishable characteristics in herbicides when compared with oral drugs. Significant variations in optimal physicochemical parameters between herbicides of different groups (targeting weeds with different modes of action) have been observed.CONCLUSIONThe proposed parameters for respective target sites could be used as filters for in silico screening, designing and developing of target‐specific lead herbicide molecules. © 2023 Society of Chemical Industry.
Funder
Department of Biotechnology, Ministry of Science and Technology, India
Science and Engineering Research Board
Subject
Insect Science,Agronomy and Crop Science,General Medicine
Cited by
2 articles.
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