Molecular Modelling and Docking Analysis of Filarial Targets by using New Lead Compounds identified from Psoralea corylifolia and Mimusops elengi

Abstract

Background: Psoralea corylifolia and Mimusops elengi could be a source of new bioactive compounds for treating filariasis Psoralea corylifolia and Mimusops elengi. Thediversity of these plants has been proved medicinally and phytochemically. These plants haveplayed an important role in ancient medicine for the treatments of various ailments and especially against many helminths. Methods: Psoralea corylifolia and Mimusops elengi could be a source of new bioactive compounds for treating filariasis. 20g of dried powder of Psoralea corylifolia and Mimusops elengi were extracted using a Soxhlet apparatus using various solvents like methanol, chloroform, acetone, and water for about 30 cycles and then concentrated using a rotary evaporator and stored at 4 °C in airtight containers. It is effective against Setaria cervi at 100 and 200 μg, respectively. In-vitro studies have been done for the respective compounds. Homology models of Glutathione S transferase, Chitinase, and Transglutaminase were constructed using MODELLER v9.20 (Accelrys). Results: The results from the in vitro studies were confirmed by TLC and GC MS analysis of the extracts, which showed the presence of different phytochemical compounds in the extracts. Among the compounds identified in GC MS, 7,10-Octadecadienoic acid, methyl ester, Pentadecanoic acid, 14-methyl-, methyl ester, 2-Nonadecanone2,4-dinitrophenylhydrazine, Aspidospermidin-17-ol, 1- acetyl-19,21-epoxy-15,16-dimethoxy-, 9- (2’,2’-Dimethylpropanihydrozano)-3,6 dichloro-2,7-bis- [2-(diethylamino)-ethoxy] fluorine, and 2,2,4-Trimethyl-3-(3,8,12,16-tetramethyl-heptadeca- 3,7,11,15-tetraenyl)-cyclohexanol were docked against crystallised bioactive compounds. Conclusion: As a result of this study, it was concluded that arresting these proteins will help in arresting the growth and multiplication of parasites, thus leading to the development of a new antifilarial drug.