In silico prediction of phytoconstituents from Ehretia laevis targeting TNF-αin arthritis

作     者：Subhash R.Yende Sapan K.Shah Sumit K.Arora Keshav S.Moharir Govind K.Lohiya Subhash R.Yende;Sapan K.Shah;Sumit K.Arora;Keshav S.Moharir;Govind K.Lohiya

作者机构：Department of PharmacologyGurunanak College of PharmacyNagpurMaharashtra 440026India Department of Pharmaceutical ChemistryPriyadarshini J.L.College of PharmacyNagpurMaharashtra 440016India Department of Pharmacognosy and PhytochemistryGurunanak College of PharmacyNagpurMaharashtra 440026India Department of PharmaceuticsGurunanak College of PharmacyNagpurMaharashtra 440026India 

出 版 物：《Digital Chinese Medicine》 (数字中医药（英文）)

年 卷 期：2021年第4卷第3期

页      面：180-190页

学科分类：1008[医学-中药学(可授医学、理学学位)] 1006[医学-中西医结合] 100602[医学-中西医结合临床] 10[医学] 

基　　金：Sikh Education Society 

主　　题：Rheumatoid arthritis Ehretia laevis In silico Molecular docking Pharmacokinetics Tumor necrosis factor-α(TNF-α) Lupeol α-Amyrin 

摘      要：Objective Rheumatoid arthritis(RA)is an autoimmune disease involving the synovial lining of the major *** therapies have noteworthy side *** study involved in silico evaluation of Ehretia laevis(***)phytoconstituents targeting tumor necrosis factor-α(TNF-α).Methods Molecular docking studies performed to investigate the binding pattern of the plant *** phytoconstituents along with the crystal structure of TNF-α(PDB ID:2 AZ5)using AutoDock Vina followed by a study of interacting amino acid residues and their influence on the inhibitory potentials of the active *** the pharmacokinetic profile and toxicity screening carried out using Swiss ADME and pk *** The docked results suggest that lupeol(-9.4 kcal/mol)andα-amyrin(-9.4 kcal/mol)has best affinity towards TNF-αcompared to standard drug thalidomide(-7.4 kcal/mol).The active chemical constituents represents better interaction with the conserved catalytic residues,leading to the inhibition/blockade of the TNF-α-associated signaling pathway in ***,pharmacokinetics and toxicity parameters of these phytochemicals were within acceptable limits according to ADMET *** The binding potential of phytoconstituents targeting TNF-αshowed promising ***,it encourages the traditional use of *** and provides vital information on drug development and clinical treatment.