In Silico Exploration of Potential Phytoconstituents from the Bark Extract of Boswellia serrata for Hemorrhoidal Disease: Molecular Docking and Molecular Dynamics Analysis**

Abstract

Boswellia serrata Roxb. Ex Colebr is a popular medicinal plant used traditionally in herbal medicinal preparations to treat a variety of diseases. The purpose of the present investigation was to investigate the anti‐hemorrhoidal property of the bark extract of B. serrata (BS). For this, the sequential Soxhlet extraction method was carried out by using different solvents such as hexane, chloroform, and methanol. After the extraction, the obtained dry extracts were tested for quantitative determinations such as total alkaloid content (TAC), total flavonoid content (TFC), total phenol content (TPC), and total tannin content (TTC) for all the extracts. Moreover, in vitro antioxidant activity was measured using 2,2‐diphenyl‐1‐picrylhydrazyl (DPPH) free radical scavenging activity and scavenging activity against 2,2′‐azino‐bis(3‐ethylbenzothiazoline‐6‐sulfonic acid (ABTS). Methanolic bark extract showed the highest TPC (67.10±1.83), TFC (372.73±4.45), TAC (9.732±1.06), and TTC (48.932±1.82), as well as the antioxidant assays DPPH (IC50=9.88 μg/ml) and ABTS (IC50=15.09 μg/ml). In this study, both LC–MS and GC–MS were performed to identify the chemical composition of all the extracts. Consequently, 19 compounds were identified by GC–MS and 27 compounds were identified by LC–MS analysis. The identified phytoconstituent(s) that could potentially interact with the target protein cyclooxygenase‐2 (COX‐2) (PDB: 4RRW) using molecular dynamics simulation and in silico docking were studied. Three compounds that have passed in drug‐likeness and ADME‐Tox properties are having more docking score than the standard. In this study, camptothecin, justicidin B, and taxiphyllin are identified as potential lead compounds with anti‐hemorrhoidal properties and may be helpful in the process of drug development and discovery of novel drugs. Hence, these results demonstrate that BS is a good source of pharmacologically active components with potential applications against hemorrhoidal disease.