Rhamnetin is a better inhibitor of SARS-CoV-2 2'-O-methyltransferase than Dolutegravir: a computational prediction

Background: The 2'-O-methyltransferase is responsible for the capping of SARS-CoV-2 mRNA and consequently the evasion of the host's immune system. This study aims at identifying prospective natural inhibitors of the active site of SARS-CoV-2 2'O-methyltransferase (2'-OMT) through an in silico approach. Materials and Method: The target was docked against a library of natural compounds obtained from edible African plants using PyRx - virtual screening software. The antiviral agent, Dolutegravir which has a binding affinity score of -8.5 kcal mol-1 with the SARS-CoV-2 2'-OMT was used as a standard. Compounds were screened for bioavailability through the SWISSADME web server using their molecular descriptors. Screenings for pharmacokinetic properties and bioactivity were performed with PKCSM and Molinspiration web servers respectively. The PLIP and Fpocket webservers were used for the binding site analyses. The Galaxy webserver was used for simulating the time-resolved motions of the apo and holo forms of the target while the MDWeb web server was used for the analyses of the trajectory data.

Vaccine types and reverse vaccinology

Vaccinology is a relatively recent discipline involving vaccine development and use. It includes immunology and infectious illnesses, epidemiology, public health, and pediatrics among other specialties of medicine. The experimental, preclinical, clinical, manufacturing, quality control, regulatory review, and approval stages are all involved in the vaccine development process. Vaccines are primarily intended to activate the immune system: separated into innate and adaptive subsystems. Anatomic barriers, physiological barriers, the complement pathway, the inflammatory response, and pattern recognition receptors are all part of the innate system. In the adaptive immune system, B and T lymphocytes are responsible for humoral and cell-mediated defense respectively. Immunoinformatics is extremely useful in contemporary vaccines development, because of the advancements in genomics and proteomics. It involves the use of software, computational tools, and databases to predict immunogenicity, antigenicity, and epitopes for the CD8, CD4, and B cells. This novel technology aided the swiftness in COVID-19 vaccines development. © 2022 Elsevier Inc. All rights reserved.