Evaluation of anti-diabetic and anti-inflammatory activity of selective phytoconstituents from Hyptis suaveolens (L.) Poit: an in silico molecular docking and ADMET study

Abstract

The use of medicinal plants to treat DM and Inflammation is popular, as herbal drugs are generally regarded as free of toxic effects. Moreover, the limitations of oral anti-diabetic and anti-inflammatory drugs urge to find new drugs for treatment of DM and inflammation. Therefore, the search for more effective and safer herbal hypoglycemic agents, anti-inflammatory agents and developing new anti-diabetic drugs, anti-inflammatory drugs with improved clinical profiles simultaneously have become an area of active research. Numerous animal studies have shown positive anti-inflammatory and antioxidant capabilities of several physiologically active compounds present in plant extracts. It is yet unclear how these substances, which are found in phytochemical extracts, interact molecularly with the target proteins or enzymes that provide antioxidant and anti-inflammatory properties. The current effort attempts to identify and evaluate putative biological targets as proteins or enzymes involved in these targeted studies using molecular docking as a computational approach. To extract a variety of phytochemicals from Hyptis suaveolens (L.) Poit, the curated database IMPPAT: Indian Medicinal Plants, Photochemistry and Therapeutics has been used. These phytochemicals are further evaluated by molecular docking against two proteins (4EMA and 1PXX) associated with antioxidant and antidiabetic properties. Beta-sitosterol, ovatodiolide, neoabietinol, apigenin, dehydroabietinol, cyclooxygenase-2 (COX-2) (PDB: 1PXX), and peroxisome proliferator-activated receptor gamma (PPARγ) (PDB ID: 4EMA) are a few phytochemicals that have shown encouraging binding affinities towards target proteins. To determine the pharmacokinetic and pharmacodynamic properties of these compounds as possible therapeutic agents against inflammatory and antidiabetic disorders, employing ADMET prediction and in silico docking studies of specific phytoconstituents. Molecular docking was also utilized to confirm these. Based on their binding affinities and docking scores, many phytochemicals (Beta-Sitosterol, Ovatodiolide, Neoabietinol, Apigenin, Dehydroabietinol, and Spathulenol) were demonstrated to be able to bind protein targets (4EMA, 1PXX). More in vitro research is needed to fully understand the target-based antiinflammatory and anti-diabetic effects of these newly identified phytochemicals.