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Physicochemical parameters for design and development of lead herbicide molecules: Is ‘Lipinski's rule of 5′ appropriate for herbicide discovery? by Priyanka Rani; Bikash Kumar Rajak; Durg Vijay Singh is a Agricultural and Biological Sciences article available to read on EtoBox.

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BACKGROUND: 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. RESULTS: 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 incl

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Author

Priyanka Rani; Bikash Kumar Rajak; Durg Vijay Singh

Publisher

Wiley

Published

2023

Language

EN

Field

Agricultural and Biological Sciences (Life Sciences)