Molecular docking analysis to validate the efficacy of phytocompounds of traditional Siddha herb Glycyrrhiza glabra against enzyme tyrosinase for the treatment of vitiligo  

作　　者：Gurumurthy Arthi Venkatachalam Lakshmanakumar Jayaraj Rathinam Dhanasekaran Sivaraman 

机构地区：[1]Sai Siddha Clinic,Salem,Tamil Nadu 636354,India [2]Department of Siddha,All India Institute of Medical Sciences Raipur,Chhattisgarh 492099,India [3]GUPHC,Eriyamangalam,Namakkal,Tamil Nadu 637210,India [4]Department of Biotechnology,Pandit Deenadayal Energy University,Knowledge Corridor,Raisan Village,PDPU Road,Gandhi Nagar,Gujarat 382426,India

出　　处：《TMR Integrative Medicine》2022年第32期1-7,共7页TMR整合医学

摘　　要：Background: Siddha system is one of the ancient medical systems which originated in Indiamore than 4000 years ago had given many formularies and treatment methods for variousdiseases especially skin diseases and autoimmune diseases. One of the most well-knownmembers of the Fabaceae family and a popular medicinal plant is Athimathuram(Glycyrrhiza glabra). Glycyrrhiza glabra root powder (Athimathuram chooranam) fromSiddha herbal formulation mentioned in the texts to treat vitiligo. The study is aimed toexecute the In Silico computational studies of phytoconstituents of Siddha herbAthimathuram chooranam (Glycyrrhiza glabra) against Tyrosinase enzyme for the treatmentof vitiligo. Method: Making use of Auto Dock 4, docking calculations were performed.Gasteiger partial charges were applied to the ligand atoms. In order to simulate docking, theSolis & Wets local search approach and the Lamarckian genetic algorithm were employed.The ligand molecules’ initial locations, orientations, and torsion angles were determined atrandom. During docking, all rotatable torsions were freed. Results: By interacting withamino acids located on the active site of the tyrosinase enzyme, bioactive substances likeGlycyrrhizin, Liquirtin, Glabridin, Umbelliferone, and Glabrene included in the Siddhaformulation exhibit substantial binding activity against the target protein. Conclusion: Itwas concluded that these compounds might exert promising anti-vitiligo properties.

关 键 词：Glycyrrhiza glabra Athimathuram chooranam VITILIGO molecular docking SIDDHA 

分 类 号：R285[医药卫生—中药学]