Chemical Insights into Hymenocardia Acida Leaf Extract and Computational Effects of its Constituents on Cyclooxygenases -1 and 2 Activities

The present study analyzed the chemical constituents of the Methanol leaf extract of Hymenocardia acida (MLEHA), and its In-silico parameters. The MLEHA was obtained by Soxhlet extraction, and then subjected to Atomic Absorption Spectroscopy (AAS), High performance liquid chromatography (HPLC) and Gas Chromatography-Flame ionization detection (GC-FID). The ADME-T and molecular docking studies were performed on orientin and chromone from HPLC and GC-FID data, using rofecoxib and diclofenac as reference drugs. The MLEHA contains high levels of nickel, zinc, cobalt and iron. The HPLC depicts presence of 3- hydroxybenzoic acid, betulinic acid, orientin, beta- sitosterol, coumarin, stigmasterol, rutin, friedelin, chromon, squalene, lupeol and vitexin. whereas  CG-FID shows presence of 3- hydroxybenzoic acid, betulinic acid, oleic acid, orientin, coumarin, chromon, paviin, hymenocardine, homopterocarpin, stigmasterol, rutin, friedelin, squalene, vitexin, alpha- colubrin, chelidonin  and anthatrone. The ADME-T analysis shows that orientin has the least Caco-2 permeability and highest p- glycoprotein inhibition among the four compounds. Orientin and chromone showed higher induction and lower inhibition potentials on Cytochrome-p450 enzymes relative to rofecoxib and diclofenac. Orientin showed lower carcinogenicity and mutagenicity than rofecoxib and diclofenac. Orientin, chromone, rofecoxib and diclofenac have binding energies of -2.3, -5.6, -5.7 and - 5.6 kcal/mol with COX-1, and -6.10, -7.0, -9.7 and -7.6 kcal/mol with COX-2, respectively. Orientin formed H-bonds with Asn80, His43 and Arg83, while diclofenac formed H-bonds with Gln461, Tyr130 and Cys41 of COX-1 enzyme. Orientin formed H-bonds with Glu524, Ser119(2), Arg120, whereas rofecoxib forms H-bonds with Arg513 and His90 of COX-2 enzyme. This study has shown that Hymenocardia acida leaf is rich in minerals and phytochemicals. Orientin could potentially inhibit Cyclooxygenases- 1 and 2 activities, which are involved in development of pains and inflammation.

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The authors declare no conflict of interest.

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The datasets used in this study are openly available at [repository link] and the source code is available on GitHub at [GitHub link].

This work did not receive any external funding.