ABSTRACT
Introduction: The severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) pandemic is plaguing the entire world. Amidst the pandemic, research and development efforts are fo-cused on the challenges associated with the SARS-CoV-2 structure. Material(s) and Method(s): Efficient computational methodologies are applied to screen the available FDA-approved drugs/datasets/libraries to identify potent molecules. In the present study, we have carried out ab initio quantum chemical studies, including relativistic effects followed by molecular docking with the SARS-CoV-2 protease target by employing a tailor-made library consisting of molecular analogs of Resveratrol, a natural bioflavonoid. Result(s): The derived docking results were validated with ab initio quantum computations that in-cluded both density functional level (DFT) and Moller-Plesset second order perturbation theories (MP2). We found to be that Resveratrol and its analogs (R8 and R17) bind to the SARS-CoV-2 protease target. In addition to this, the computed IR spectrum is found in agreement with the report-ed experimental spectra for Resveratrol complexes and thus validates the modeling and reliability of proposed geometries. The solvation energies in the aqueous phase obtained using enhanced aug-cc-pVTZ basis sets confirm enhancement of bioavailability for Resveratrol through piperine, a natural alkaloid. Conclusion(s): The potential of the natural bioflavonoid Resveratrol and its analogs to be investigated through in vivo and in vitro SARS-CoV-2 protease models is concluded. The study investigated the potential of natural polyphenols as promising anti-viral therapeutics.Copyright © 2021 Bentham Science Publishers.
ABSTRACT
Currently, mankind is fighting against an invisible enemy. The novel Coronavirus disease (COVID-19) has been spreading at a rapid rate across the world, which made the World Health Organization (WHO) to declare it as pandemic disease. COVID-19 is an acute respiratory tract infection that was first reported in December 2019, initially presented as pneumonia of un-known etiology in a group of patients in Wuhan, a city in the Hubei Province of China. Sometimes, animals infected with coronavirus infect humans and spread further via human-to-human transmission similar to the case of Middle East respiratory syndrome coronavirus (MERS-CoV), severe acute respiratory syndrome-related coronavirus (SARS-CoV), and severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), previously referred to as 2019-nCoV (COVID-19). SARS--CoV-2 is an extremely pathogenic virus and is crushing the well-equipped health systems of devel-oped countries. According to the WHO situation report updated on October 25, 2020 over 42 million cases and 1.1 million deaths have been reported globally. Since the figure of cases continues to increase, these viruses create a threat to global public health. This review summarizes an overview of the study of the novel coronavirus, including origin, epidemiology, etiology, targets for viral en-try, and describes the clinical manifestation, diagnosis, and therapeutics used in clinical settings. Furthermore, our review focuses on the most up-to-date clinical information for the effective man-agement, prevention, and counseling to control COVID-19 worldwide. © 2021 Bentham Science Publishers.
ABSTRACT
COVID-19 is a pandemic infectious disorder that emerged as a major outbreak for the community and health care system across the globe. Since the currently available drug therapeutics available for COVID-19 are prone to provide symptomatic and supportive relief, which has invited the entire scientist of all over the nations to investigate therapeutic drug candidates accompanied by anti-COVID-19 activity. The recognition of ACE2 mediated entry of SARS-CoV-2 encouraged us to investigate natural products as a potential inhibitor of the SARS spike glycoprotein-Human ACE2 complex. Using the strategy of molecular docking, we have assessed berberine, indigo blue, beta-sitosterol, glycyrrhizin, indirubin, hesperetin, bicylogermacrene, beta-caryophyllene, chrysophanic acid, rhein, curcumin, and eugenol for their inhibitory activity towards SARS spike glycoprotein-Human ACE2 complex. We have investigated including indigo blue, glycyrrhizin, beta- sitosterol, indirubin, bicylogermacrene, curcumin, hesperetin, rhein, berberine with an affinity of -11.2, -10.9. -10.1, -9.8, - 9.5, -9.3, -9.2, -9.1 and -9.0 kcal/mol respectively as in silico inhibitors of SARS spike glycoproteinHuman ACE2 complex which can vitalize the researchers for in-vivo assessment of these natural products.
ABSTRACT
The novel coronavirus disease (COVID-19) or also known as the severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) has been recognized as the cause of respiratory infection in Wuhan, Hubei Province, China, in late December 2019. As of April 5, 2020, this epidemic had spread to worldwide with 12,03,485 confirmed cases, including 62,000 deaths. The World Health Organization has declared it a Global Public Health Crisis. Coronavirus causes respiratory illness coughing, sneezing, breathlessness, and fever including pneumonia. The disease is transmitted person to person through infected droplets. At present, the research on novel coronavirus is still in the primary stage. Based on the published study, we thoroughly summarize the history and origin, microbiology and taxonomy, mode of transmissions, target receptor, clinical features, diagnosis, prevention, and treatment about COVID-19. This short report writes in hope for providing platform to community and researcher dealings against with the novel coronavirus and providing a reference for further studies.