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.
Pest Manag Sci. 2023 May;79(5):1931-1943. doi: 10.1002/ps.7367. Epub 2023 Feb 3.
Herbicide 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.
In 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.
The 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.
除草剂的使用在农业中是一个很好的补充，有助于管理农田杂草，从而提高作物产量。然而，杂草对现有除草剂的抗药性发展是一个挫折。杂草抗药性的发展迫使农用化学品行业用新型农用化学品取代现有除草剂。通过传统方法开发新的除草剂分子既耗时又昂贵。通过使用物理化学性质、从头设计和组合设计具有前沿计算方法的分子的高通量虚拟筛选 (HTVS) 是传统技术在先导分子发现中的替代方法。缺乏用于筛选类除草剂分子的最佳物理化学标准已成为该过程的障碍。
在这项研究中，研究和评估了已知除草剂分子的物理化学参数（分子量、芳基原子、可旋转键、氢键供体能力、拓扑极性表面积 (TPSA)、极性和溶解度），并提出了针对特定靶标的最佳标准。与口服药物相比，分子量和氢键 (H) 受体原子等特性往往具有更高的值，但氢键供体原子的范围相对较低。这些是除草剂的区别特征。不同作用模式的除草剂之间的最佳物理化学参数存在显著差异。
提出的针对各自靶标位点的参数可以用作虚拟筛选、设计和开发针对特定靶标的先导除草剂分子的筛选器。© 2023 化学工业协会。
