Interaction of Bioactive Compounds of Moringa oleifera Leaves with SARS-CoV-2 Proteins to Combat COVID-19 Pathogenesis: a Phytochemical and In Silico Analysis

• Published in: Applied biochemistry and biotechnology Vol. 194; no. 12; pp. 5918 - 5944
• Main Authors: Siddiqui, Sahabjada, Upadhyay, Shivbrat, Ahmad, Rumana, Barkat, Md. Abul, Jamal, Azfar, Alothaim, Abdulaziz S., Hassan, Mohd. Zaheen, Rahman, Mohammad Akhlaquer, Arshad, Md, Ahamad, Tanveer, Khan, Mohammad Faheem, Shankar, Hari, Ali, M., Kaleem, Sarjeel, Ahmad, Jalal
• Format: Journal Article
• Language: English
• Published: New York Springer US 01-12-2022; Springer Nature B.V
• Subjects: ACE2; Aliphatic hydrocarbons; Angiotensin-converting enzyme 2; Bioactive compounds; Biochemistry; Biocompatibility; Biological activity; Biomolecules; Biotechnology; Chemistry; Chemistry and Materials Science; Computer applications; COVID-19; Fatty acids; Gas chromatography; Glycoproteins; Mass spectroscopy; Molecular dynamics; Moringa oleifera; Original; Original Article; Pathogenesis; Phytosterols; Polyphenols; Proteins; Severe acute respiratory syndrome coronavirus 2; Spike glycoprotein; Steroid hormones; Terpenes; Tocopherol; Toxicity; Triterpenes; SARS-CoV-2; leaf; Phytoconstituents; Molecular docking; GC–MS analysis
• ISSN: 0273-2289; 1559-0291
• DOI: 10.1007/s12010-022-04040-1

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.