The pandemic COVID-19 has been spreading around the globe from December 2019 onwards and is considered the most infectious disease of this century. To date, there is no effective drug against SARS-CoV-2 discovered by pharmaceutical scientists, and the research is going rigorously all over the world. In this work, we examined the interaction of the already existing antivirals (Lopinavir, Atazanavir, and Remdesivir) with the structural proteins of SARS-CoV-2 using computational methods. Pharmacophore modeling of these drugs was conducted using molecular databases to determine the lead compounds from molecular databases. Pharmagist Webserver and Zinc Molecular Database were used to find out the pharmacophore and lead compounds, respectively. The drug-likeness properties of the compounds were evaluated by the SwissADME webserver. In silico studies showed that the binding affinities of the drugs followed the order Remdesivir > Atazanavir > Lopinavir. Docking and pharmacological studies revealed the potency and drug-likeness of the synthetic molecules.

The adsorption behavior of a potential polynuclear Schiff base, (s)-2-(anthracen-9(10H)-ylideneamino)-3-phenyl propanoic acid (A9Y3PPA) on carbon steel (CS) in 1M hydrochloric acid solution has been investigated using weight loss measurements, electrochemical impedance spectroscopy (EIS) and potentiodynamic polarization studies. The surface morphology of the carbon steel specimens in the presence and absence of the inhibitor was evaluated by AFM analysis. The corrosion inhibition efficiencies of parent amine and parent ketone on carbon steel in 1M HCl solution have also been investigated using weight loss studies. The adsorption of A9Y3PPA obeys Langmuir adsorption isotherm. Thermodynamic parameters (Kads, ∆G0ads) were calculated using the adsorption isotherm. Activation parameters of the corrosion process (Ea, ∆H* and ∆S*) were also calculated from the corrosion rates obtained from temperature studies. Tafel plot analysis revealed that A9Y3PPA acts as a mixed type inhibitor. A probable inhibition mechanism was also proposed.