In Silico Study of Compounds Contained in Hemigraphis alternata Leaves against 5-LOX for Anti-Inflammatory

Abstract

Inflammation is a self-protection response to begin the healing process. One of the anti-inflammatory targets worth developing is lipoxygenase inhibitors, which have been studied for several diseases, including severe airways disease. The aim of this study was to predict the affinity of 23 compounds that contained in Hemigraphis alternata leaves against 5-lipoxygenase (5-LOX). The compounds of Hemigraphis alternata leaves were screened for its affinity againts 5-LOX using docking software, DOCK 6.9, with zileuton as the comparator. Based on the grid score, most of the 23 of Hemigraphis alternata leaves compounds showed a higher affinity towards 5-LOX compare to zileuton. The highest affinity was shown by n-hexadecanoid acid. The study showed that Hemigraphis alternata leaves contains potential active components that could be developed as 5-LOX-inhibitor.Keywords: In silico, Hemigraphis alternata, lipoxygenase, anti-inflammatory

Toxicity of Anti-Inflammatory Substances in Hemigraphis Alternata Leaves: In Silico Study Using ProTox-II

“…COX-1 is anticipated to have a high affinity for the chemical phytol. 5-LOX possesses a strong affinity for the molecule hexadecanoic acid [23], [24].…”

The Prediction of Pharmacokinetic Properties of Compounds in <i>Hemigraphis alternata</i> (Burm.F.) T. Ander Leaves Using pkCSM

“…1) [5]. These substances exhibit antiinflammatory effects against cyclooxygenase-1 (COX-1) and 5-lipoxygenase (5-LOX) receptors [6][7].…”

“…Pharmaceutical advancements have raised the necessity for more accurate methodologies to predict the pharmacokinetic features of novel drug candidates. Because of the improvement of The compounds contained in H. alternata leaves [6][7] computer algorithms and massive information databases, computational prediction tools are increasingly routinely employed in the procedure for drug discovery. Furthermore, in silico technologies have been employed to discover various drugs that are now used in the treatment of disorders [10][11][12][13].…”