数字中医药（英文）2021，Vol.4Issue(3)：180-190,11.DOI:10.1016/j.dcmed.2021.09.003
毛萼厚壳树植物成分对关节炎TNF-α靶点的预测
In silico prediction of phytoconstituents from Ehretia laevis targeting TNF-α in arthritis
Subhash R.Yende 1Sapan K.Shah 2Sumit K.Arora 3Keshav S.Moharir 4Govind K.Lohiya4
作者信息
- 1. Department of Pharmacology, Gurunanak College of Pharmacy, Nagpur, Maharashtra 440026, India
- 2. Department of Pharmaceutical Chemistry, Priyadarshini J. L. College of Pharmacy, Nagpur, Maharashtra 440016, India
- 3. Department of Pharmacognosy and Phytochemistry, Gurunanak College of Pharmacy, Nagpur, Maharashtra 440026, India
- 4. Department of Pharmaceutics, Gurunanak College of Pharmacy, Nagpur, Maharashtra 440026, India
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摘要
Abstract
Objective Rheumatoid arthritis (RA) is an autoimmune disease involving the synovial lining of the major joints. Current ther-apies have noteworthy side effects. Our study involved in silico evaluation of Ehretia laevis (E. laevis) phytoconstituents target-ing tumor necrosis factor-α (TNF-α).Methods Molecular docking studies performed to investigate the binding pattern of the plant E. laevis phytoconstituents along with the crystal structure of TNF-α (PDB ID: 2AZ5) using Auto-Dock Vina followed by a study of interacting amino acid residues and their influence on the inhibitory potentials of the active con-stituents. Further the pharmacokinetic profile and toxicity screening carried out using SwissADME and pkCSM. Results The docked results suggest that lupeol (- 9.4 kcal/mol) and α-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 RA. Fur-thermore, pharmacokinetics and toxicity parameters of these phytochemicals were within acceptable limits according to AD-MET studies. Conclusion The binding potential of phytoconstituents target-ing TNF-α showed promising results. Nonetheless, it encourages the traditional use of E. laevis and provides vital information on drug development and clinical treatment.关键词
类风湿性关节炎/毛萼厚壳树/计算机模拟/分子对接/药代动力学/肿瘤坏死因子-α/羽扇豆醇/α-香树脂醇Key words
Rheumatoid arthritis/Ehretia laevis/In silico/Molecular docking/Pharmacokinetics/Tumor necrosis factor-α (TNF-α)/Lupeol/α-Amyrin引用本文复制引用
Subhash R.Yende,Sapan K.Shah,Sumit K.Arora,Keshav S.Moharir,Govind K.Lohiya..毛萼厚壳树植物成分对关节炎TNF-α靶点的预测[J].数字中医药（英文）,2021,4(3):180-190,11.
