Cryo-Ground Mango Kernel Powder: Characterization, LC-MS/MS Profiling, Purification of Antioxidant-Rich Gallic Acid, and Molecular Docking Study of Its Major Polyphenols as Potential Inhibitors against SARS-CoV-2 M^pro

Abstract

Mango processing waste (MPW) is an inexpensive and rich source of valuable substances. Hence, the mango kernel powder (MKP) from four cultivars (Chausa, Neelum, Barahmasi, and Dashehari) was characterized for the selection of the best cultivar. The MKP of the best cultivar (Dashehari) was analyzed for the profiling of polyphenols using LC-MS/MS in both modes of ionization (positive and negative) and indicated the presence of 50 compounds with specific retention times. After identification, gallic acid (GA), an important industrial compound, was targeted and purified followed by its confirmation using NMR (600 MHz) and HRMS. The antioxidant activity (IC 50 : 1.96 μg/mL) of extracted GA proposes its use as a natural antioxidant in novel food formulations. Additionally, SARS-CoV-2 main protease (M pro ) was selected for molecular docking based virtual screening of seven major polyphenols (MKP), and the results were compared with hydroxychloroquine. The docking scores of targeted polyphenols revealed that three compounds (epicatechin, mangiferin, and quercetin) exhibited appreciable proteolytic activity against M pro . In this way, it is a favorable approach toward environmental safety on the standpoint of green chemistry owing to the use of food processing waste and elimination of the waste dumping/composting problems.

Methodology-Centered Review of Molecular Modeling, Simulation, and Prediction of SARS-CoV-2

“…Dwivedi et al’s docking and MD simulation confirmed their experimental results that holothurian sulfated glycans show potential effects against SARS-CoV-2 S protein RBD . Similar works include refs , , , and − . Other studies applied experiments to identify potent compounds and used docking to reveal interactions. − …”

Hydroxy-xanthones as promising antiviral agents: Synthesis and biological evaluation against human coronavirus OC43

“…Furthermore, mangiferin ( Figure 2 ), a hydroxy-xanthone glucoside, and the main active component in Mangifera indica , has previously shown to have broad-spectrum antiviral activity against a range of viruses including human immunodeficiency virus 1 (HIV-1) and herpes simplex virus type 1 (HSV-1). 16 , 17 More recently, mangiferin was identified as a potential inhibitor of the SARS-CoV-2 main protease (Mpro) in in silico studies, 18 and possess good pharmacokinetic properties, 19 , 20 suggesting inhibition of a conserved viral protein, valuable in the production of a broad-spectrum anti-coronavirus treatment. Further studies exhibited that mangiferin has significant binding affinity towards the spike glycoprotein of SARS-CoV-2 and ACE2 receptor and that it may be useful as a therapeutic and/or prophylactic agent for restricting viral attachment to the host cells.…”