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 

作者机构：Sai Siddha ClinicSalemTamil Nadu 636354India Department of SiddhaAll India Institute of Medical Sciences RaipurChhattisgarh 492099India GUPHCEriyamangalamNamakkalTamil Nadu 637210India Department of BiotechnologyPandit Deenadayal Energy UniversityKnowledge CorridorRaisan VillagePDPU RoadGandhi NagarGujarat 382426India 

出 版 物：《TMR Integrative Medicine》 (TMR整合医学)

年 卷 期：2022年第6卷第32期

页      面：1-7页

学科分类：081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 070303[理学-有机化学] 0703[理学-化学] 

主　　题：Glycyrrhiza glabra Athimathuram chooranam vitiligo molecular docking Siddha 

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 *** partial charges were applied to the ligand atoms. In order to simulate docking, theSolis & Wets local search approach and the Lamarckian genetic algorithm were *** 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.