Targeting novel coronavirus SARS-CoV-2 spike protein with phytoconstituents of Momordica charantia

• Published in: Journal of ovarian research Vol. 14; no. 1; pp. 126 - 9
• Main Authors: Singh, Santosh Kumar, Singh, Shailesh, Singh, Rajesh
• Format: Journal Article
• Language: English
• Published: England BioMed Central Ltd 27.09.2021; BioMed Central; BMC
• Subjects: Binding Sites - drug effects; Bitter melon; Coronaviruses; COVID-19; COVID-19 - genetics; COVID-19 - virology; COVID-19 Drug Treatment; COVID-19 vaccines; Disease transmission; Drugs; Enzymes; Epidemics; Erythrodiol; Force and energy; HIV; Human immunodeficiency virus; Humans; Hydrogen bonds; Hydrophobic and Hydrophilic Interactions - drug effects; Hydrophobicity; Infection; Infections; Ligands; Medical research; Molecular Docking Simulation; Momordica Charantia; Momordica charantia - chemistry; Oleanolic Acid - analogs & derivatives; Oleanolic Acid - chemistry; Oleanolic Acid - pharmacology; Pandemics; Phytochemicals; Plant Extracts - chemistry; Plant Extracts - pharmacology; Protein binding; Protein Binding - drug effects; Proteins; Respiratory diseases; SARS-CoV-2; SARS-CoV-2 - drug effects; SARS-CoV-2 - pathogenicity; Severe acute respiratory syndrome coronavirus 2; Spike Glycoprotein, Coronavirus - antagonists & inhibitors; Spike Glycoprotein, Coronavirus - genetics; Spike protein; SPR; Surface Plasmon Resonance; Vaccination; Vegetables; Viral infections; Viruses; China; SARS-CoV-2; Erythrodiol; SPR; Bitter melon; Momordica Charantia
• ISSN: 1757-2215; 1757-2215
• DOI: 10.1186/s13048-021-00872-3

Infections by the SARS-CoV-2 virus causing COVID-19 are presently a global emergency. The current vaccination effort may reduce the infection rate, but strain variants are emerging under selection pressure. Thus, there is an urgent need to find drugs that treat COVID-19 and save human lives. Hence, in this study, we identified phytoconstituents of an edible vegetable, Bitter melon (Momordica charantia), that affect the SARS-CoV-2 spike protein. Components of Momordica charantia were tested to identify the compounds that bind to the SARS-CoV-2 spike protein. An MTiOpenScreen web-server was used to perform docking studies. The Lipinski rule was utilized to evaluate potential interactions between the drug and other target molecules. PyMol and Schrodinger software were used to identify the hydrophilic and hydrophobic interactions. Surface plasmon resonance (SPR) was employed to assess the interaction between an extract component (erythrodiol) and the spike protein. Our in-silico evaluations showed that phytoconstituents of Momordica charantia have a low binding energy range, -5.82 to -5.97 kcal/mol. A docking study revealed two sets of phytoconstituents that bind at the S1 and S2 domains of SARS-CoV-2. SPR showed that erythrodiol has a strong binding affinity (KD = 1.15 μM) with the S2 spike protein of SARS-CoV-2. Overall, docking, ADME properties, and SPR displayed strong interactions between phytoconstituents and the active site of the SARS-CoV-2 spike protein. This study reveals that phytoconstituents from bitter melon are potential agents to treat SARS-CoV-2 viral infections due to their binding to spike proteins S1 and S2.