1. Interaction of Bioactive Compounds of Moringa oleifera Leaves with SARS-CoV-2 Proteins to Combat COVID-19 Pathogenesis: a Phytochemical and In Silico Analysis
- Author
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Sahabjada Siddiqui, Shivbrat Upadhyay, Rumana Ahmad, Md. Abul Barkat, Azfar Jamal, Abdulaziz S. Alothaim, Mohd. Zaheen Hassan, Mohammad Akhlaquer Rahman, Md Arshad, Tanveer Ahamad, Mohammad Faheem Khan, Hari Shankar, M. Ali, Sarjeel Kaleem, and Jalal Ahmad
- Subjects
Moringa oleifera ,SARS-CoV-2 ,Plant Extracts ,Phytochemicals ,Bioengineering ,General Medicine ,Molecular Dynamics Simulation ,Applied Microbiology and Biotechnology ,Biochemistry ,COVID-19 Drug Treatment ,Plant Leaves ,Humans ,Angiotensin-Converting Enzyme 2 ,beta-Tocopherol ,Molecular Biology ,Protein Binding ,Biotechnology - Abstract
Novel SARS-CoV-2 claimed a large number of human lives. The main proteins for viral entry into host cells are SARS-CoV-2 spike glycoprotein (PDB ID: 6VYB) and spike receptor-binding domain bound with ACE2 (spike RBD-ACE2; PDB ID: 6M0J). Currently, specific therapies are lacking globally. This study was designed to investigate the bioactive components from Moringa oleifera leaf (MOL) extract by gas chromatography-mass spectroscopy (GC-MS) and their binding interactions with spike glycoprotein and spike RBD-ACE2 protein through computational analysis. GC-MS-based analysis unveiled the presence of thirty-seven bioactive components in MOL extract, viz. polyphenols, fatty acids, terpenes/triterpenes, phytosterols/steroids, and aliphatic hydrocarbons. These bioactive phytoconstituents showed potential binding with SARS-CoV-2 spike glycoprotein and spike RBD-ACE2 protein through the AutoDock 4.2 tool. Further by using AutoDock 4.2 and AutoDock Vina, the top sixteen hits (binding energy ≥ - 6.0 kcal/mol) were selected, and these might be considered as active biomolecules. Moreover, molecular dynamics simulation was determined by the Desmond module. Interestingly two biomolecules, namely β-tocopherol with spike glycoprotein and β-sitosterol with spike RBD-ACE2, displayed the best interacting complexes and low deviations during 100-ns simulation, implying their strong stability and compactness. Remarkably, both β-tocopherol and β-sitosterol also showed the drug- likeness with no predicted toxicity. In conclusion, these findings suggested that both compounds β-tocopherol and β-sitosterol may be developed as anti-SARS-CoV-2 drugs. The current findings of in silico approach need to be optimized using in vitro and clinical studies to prove the effectiveness of phytomolecules against SARS-CoV-2.
- Published
- 2022