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Magical bullets from an indigenous Indian medicinal plant Tinospora cordifolia: An in silico approach for the antidote of SARS-CoV-2☆

ABSTRACT: World Health Organization declared COVID-19 as a global pandemic. Till now, a diverse array of drugs failed to combat. There is an immense need of novel lead molecules on a urgent basis. Medicinal plants are the reservoir of secondary metabolites. In silico approach has been carried out to dock the ligands (various secondary metabolites from Tinospora cordifolia) to the target (SARS-CoV-2 main protease) and compared its efficacy against standard drugs (Azithromycin, Chloroquine, Hydroxychloroquine, Favipiravir, Remdesivir). In silico molecular docking approach provides insight into the screened molecules that might prove to be an effective inhibitor for SARS-CoV-2. Out of five standard drug molecules, two widely used antiviral drugs (Favipiravir and Remdesivir) are ascribed as the most potent molecules based on their highest docking score in the present study. Columbin, Tinosporide, N-trans-feruloyl-tyramine-diacetate, Amritoside C, Amritoside B, Amritoside A, Tinocordifolin, Palmatoside G, Palmatoside F, and Maslinic acids are other molecules considered to be the key molecules based on their docking score (range between -5.02 to −5.72).

SUBMITTER: Thakkar S

PROVIDER: S-EPMC7901307 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Project description: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.

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Magical bullets from an indigenous Indian medicinal plant Tinospora cordifolia: An in silico approach for the antidote of SARS-CoV-2☆

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