In silico analysis of phytoconstituents from Tinospora cordifolia with targets related to diabetes and obesity
Authors
Bijendra Mandar
Department of Pharmacology and Toxicology, KLE College of Pharmacy Belagavi, KLE Academy of Higher Education and Research (KAHER), Belagavi, Karnataka 590010 India
Pukar Khanal
Department of Pharmacology and Toxicology, KLE College of Pharmacy Belagavi, KLE Academy of Higher Education and Research (KAHER), Belagavi, Karnataka 590010 India
B Patil
Department of Pharmacology and Toxicology, KLE College of Pharmacy Belagavi, KLE Academy of Higher Education and Research (KAHER), Belagavi, Karnataka 590010 India
Yadu Dey
School of Pharmaceutical Technology, Adamas University, Kolkata, 700126 India
Ismail Pasha
Department of Pharmacology, Orotta College of Medicine and Health Sciences, Asmara University, Asmara, Eritrea
Traditionally, Tinospora cordifolia is commonly used in the treatment of diabetes and obesity; has been evaluated for their anti-diabetic and anti-obese potency in experimental animal models. However, the binding affinity of multiple bioactives with various proteins involved in the pathogenesis of diabetes and obesity has not been reported yet. Hence, the present study aimed to assess the binding affinity of multiple bioactives from T. cordifolia with various targets involved in the pathogenesis of diabetes and obesity. The ligands and targets were retrieved from the PubChem and Protein Data Bank respectively and docked using autodock4.0. Druglikeness and absorption, distribution, metabolism, excretion, and toxicity profile were predicted using Molsoft and admetSAR1 respectively. The multiple bioactives from T. cordifolia were identified to interact with multiple proteins involved in the pathogenesis of diabetes/obesity, i.e., isocolumbin (− 9 kcal/mol) with adiponectin (PDB: 4DOU), β-sitosterol (− 10.9 kcal/mol) with cholesteryl ester transfer protein (PDB: 2OBD), tinocordiside (− 6.9 kcal/mol) with lamin A/C (PDB: 3GEF), berberine (− 9.5 kcal/mol) with JNK1 (PDB:3ELJ), β-sitosterol & isocolumbin (− 10.1 kcal/mol) with peroxisome proliferator-activated receptor-γ (PDB:4CI5), berberine (− 7.5 kcal/mol) with suppressor of cytokine signaling 3 (PDB: 2BBU), isocolumbin (− 9.6 kcal/mol) with pancreatic α-amylase (PDB: 1B2Y), isocolumbin (− 9 kcal/mol) with α-glucosidase (PDB: 3TOP), and β-sitosterol (− 10.8 kcal/mol) with aldose reductase (PDB: 3RX2). Similarly, among the selected bioactives, tembetarine scored highest druglikeness score, i.e., 1.21. In contrast, isocolumbin scored lowest drug-likeness character i.e. − 0.52. The predicted result of phytochemicals from T. cordifolia for acute oral toxicity, rat acute toxicity, fish toxicity, drug-likeness score, and aqueous solubility showed the probability of lower side/adverse effects in human consumption. The study suggests processing for bioactives from T. cordifolia against diabetes and obesity via in-vitro and in-vivo approaches.
Keywords: Diabetes mellitus, Guduchi, Gurjo, Molecular docking, Obesity, Tinospora cordifolia
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