NatProCP: A plant-derived natural products database for crop protection targeting SDH1 protein of Magnaporthe oryzae

Research on natural products has grown rapidly in recent years, with various therapeutic compounds reported in the scientific literature for preventing human diseases, controlling pests in crops and enhancing sensory qualities, safety and nutritional properties in the food industry. In this work, a plant-derived Natural Products database for Crop Protection (NatProCP) was developed, which contains 5281 unique natural bioactive compounds information from 262 plant species, including information on ADMET, and drug-likeness properties, along with their optimized 2D and 3D structures generated using the MMFF94 force field. Additionally, this database also includes unique information on the antifungal and antiviral potency of these compounds, which can be utilized for Artificial Intelligence (AI)-based virtual screening studies. The NatProCP database is freely available at https://naturepro.onrender.com/. Thereafter, the SDH1 protein of M. oryzae, a rice blast pathogen protein was chosen for virtual screening against the NatProCP database. Docking and MD simulation were then performed to identify unique natural compounds that inhibit the SDH1 protein. The MM-PBSA method was used to analyze binding free energy. Two compounds, quercetin and cinchonine, showed strong inhibitory potential with binding free energy scores of -89.27 kJ/mol and -82.03 kJ/mol, respectively, as compared to the reference compound azoxystrobin (-76.82 kJ/mol). The identified natural compounds against the SDH1 protein were found potential inhibitors of M. oryzae and can serve as a starting point for the development of a new drug.