Predicting multi-enzyme inhibition in the arachidonic acid metabolic network byHeritiera fomesextracts
Rahagir Salekeen, Sadia Noor Mou, Md. Emdadul Islam, Asif Ahmed, Md Morsaline Billah, S. M. Mahbubur Rahman, Kazi Mohammed Didarul Islam · Journal of Biomolecular Structure and Dynamics · 2020
Heritiera fomes is a mangrove plant with a rich history of ethnomedicinal usage against chronic inflammation. Biochemical analyses of H. fomes have exposed a plethora of bioactive phytochemicals that contribute to this therapeutic effect by perturbing enzymes of a complex inflammatory network mediated by arachidonic acid (AA) metabolism. This study is the first instance of utilizing cheminformatic approaches to elucidate a molecular linkage between these phytochemical interventions and the multi-enzyme AA metabolic network regulation. Analysis of the simulations reflects H. fomes as a functional reservoir of multiple safe and potent natural anti-inflammatory compounds. The investigation suggests two phytocompounds extracted from the plant: a sesquiterpene lactone and a flavone glycoside, as candidate inhibitors of multiple catalytic checkpoints of the inflammatory network. The outcomes of this research act as a primary guideline for future laboratory and clinical testing of anti-inflammatory potentials of H. fomes as an exploitable source of safe and potent drug-like molecules.Communicated by Ramaswamy H. Sarma