Informatics in Medicine Unlocked (Jan 2022)
In silico molecular docking and ADME/T analysis of Quercetin compound with its evaluation of broad-spectrum therapeutic potential against particular diseases
Abstract
Progression in computational research has made it possible for the in silico methods to offer epochal benefits to both regulatory needs and the pharmaceutical industry to assess the safety profile. Myriad amounts of flavonoids are present in the human diet. They showed potential therapeutic effects against a wide range of illnesses. One of the most ubiquitously distributed and extensively studied flavonoids is flavonol Quercetin (Quercetin). The current study aspires to reveal Quercetin as a potent inhibitor against Tuberculosis, Malaria, Inflammatory diseases, Breast cancer, Obesity, and Alzheimer's disease in analogy to the standard drugs of each disease. A molecular docking study of Quercetin with specific proteins associated with the diseases was done using Schrodinger Maestro (v11.1) software. The QikProp module of Schrodinger Maestro was used for ADME prediction, and the admetSAR online database evaluated the toxicity of the ligand. Molecular docking results also showed higher scores than commercially available standard drugs. Moreover, ADME properties of Quercetin are delineated with no carcinogenicity and mutagenicity along with lower rat acute toxicity & acceptable oral acute toxicity level. Quercetin possessed higher scores (−9.00, −6.36, −8.53, −7.28, −7.89, −6.68 kcal/mol) as Anti-tuberculosis, Anti-malarial, Anti-inflammatory, Antineoplastic (Breast –cancer), Anti-obesity and Anti-Alzheimers drugs, respectively when compared to the standard drugs. Therefore, from the docking score, we can conclude that Quercetin can be a more potent inhibitory potential agent against selected diseases than the drugs available in the market. However, congenial clinical and empirical studies are required to explicit Quercetin as an effectual candidate drug with equitable treatment of the above-referred diseases.
