In silico Screening and Identification of Inhibitor Molecules Targeting SDS22 protein

Abstract

World's population is increasing at an alarming rate. Contraceptive methods for male are comparatively less common than female. Sperm motility, an indicator for fertilisation, is regulated by a set of proteins of protein phosphatase (PP) family. Among these PP1 is directly related with sperm motility. SDS22 (suppressor of Dis2 mutant 2) is a conserved and extensively expressed PP1 regulator, with less information regarding its function. This study used SDS22 protein from Homo sapiens as target and 100 plant-based compounds as the most relevant lead molecules with highest binding energy and affinity. Furthermore, this research incorporates homology modelling of SDS22 and protein-ligand interaction analysis. Benzeneacetonitrile, 4-hydroxy- had a binding energy of -6.9 kcal mol-1, higher to the reference MDP's -3.5 kcal mol-1, while other ligands exhibited binding energies of -6.2 kcal mol-1 for -terpineol, Coumarin, and 2-Phenylpropan-2-ol. These compounds may reduce the sperm motility and pave a promising path towards male contraception.