![]() Molecular docking and dynamics of inhibition of the S protein and M pro by NZO and DMO correlated well. The docking predicted IC 50 of NZO and DMO was 11.58 and 6.44 μM, respectively. ![]() Analysis of interactions during MD confirmed the interaction of Cys145 of M pro with DMO and, thus, its inhibition. MD of DMO-M pro complex proved its stability as the RMSD converged at 1.6 Å. During MD, the interaction fractions confirmed multiple interactions of NZO with Lys417, a crucial residue for inhibition of S protein. RMSD of the NZO-S-protein-ACE-2 complex converged at 2.1 Å after 20 ns. Molecular dynamics (MD) simulation of the NZO-S-protein-ACE-2 complex by Desmond revealed stability during 50 ns. A systematized virtual search of 932 conformers of 78 secoiridoids utilizing Autodock Vina, followed by precision docking using Idock and Smina indicated that Nüzhenide oleoside (NZO), Oleuropein dimer (OED), and Dihydro oleuropein (DHO) blocked the SARS-CoV-2 spike (S) protein-ACE-2 interface Demethyloleuropein (DMO), Neo-nüzhenide (NNZ), and Nüzhenide (NZE) blocked the SARS-CoV-2 main protease (M pro). Functional food like olive fruits could help prevent and alleviate viral disease at an affordable cost. Secoiridoids is the largest group of olive phenols and is exclusive to the olive fruits. Olive oil, olive fruits containing phenolics, known for their health benefits, are indispensable in the Mediterranean and Arabian diets. ![]() OliveNet™ is an active directory of phytochemicals obtained from different parts of the olive tree, Olea europaea (Oleaceae). Molecular docking and molecular dynamics aided virtual search of OliveNet™ directory identified potential secoiridoids that combat SARS-CoV-2 entry, replication, and associated hyperinflammatory responses. Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Jazan University, Jazan, Saudi Arabia.Neelaveni Thangavel *, Mohammad Al Bratty, Hassan Ahmad Al Hazmi, Asim Najmi and Reem Othman Ali Alaqi ![]()
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