Unsymmetrical aromatic disulfides as SARS-CoV-2 Mpro inhibitors: Molecular docking, molecular dynamics, and ADME scoring investigations.

COVID-19 pandemic caused by very severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) agent is an ongoing major global health concern. The disease has caused more than 452 million affected cases and more than 6 million death worldwide. Hence, there is an urgency to search for possible medications and drug treatments. There are no approved drugs available to treat COVID-19 yet, although several vaccine candidates are already available and some of them are listed for emergency use by the world health organization (WHO). Identifying a potential drug candidate may make a significant contribution to control the expansion of COVID-19. The in vitro biological activity of asymmetric disulfides against coronavirus through the inhibition of SARS-CoV-2 main protease (Mpro) protein was reported. Due to the lack of convincing evidence those asymmetric disulfides have favorable pharmacological properties for the clinical treatment of Coronavirus, in silico evaluation should be performed to assess the potential of these compounds to inhibit the SARS-CoV-2 Mpro. In this context, we report herein the molecular docking for a series of 40 unsymmetrical aromatic disulfides as SARS-CoV-2 Mpro inhibitor. The optimal binding features of disulfides within the binding pocket of SARS-CoV-2 endoribonuclease protein (Protein Data Bank [PDB]: 6LU7) was described. Studied compounds were ranked for potential effectiveness, and those have shown high molecular docking scores were proposed as novel drug candidates against SARS-CoV-2. Moreover, the outcomes of drug similarity and ADME (Absorption, Distribution, Metabolism, and Excretion) analyses have may have the effectiveness of acting as medicines, and would be of interest as promising starting point for designing compounds against SARS-CoV-2. Finally, the stability of these three compounds in the complex with Mpro was validated through molecular dynamics (MD) simulation, in which they displayed stable trajectory and molecular properties with a consistent interaction profile.

Study of Partial Oxidation of Methane by Ni/Al2O3 Catalyst: Effect of Support Oxides of Mg, Mo, Ti and Y as Promoters.

Catalysts of 10% Ni, supported on promoted alumina, were used to accomplish the partial oxidation of methane. The alumina support was doped with oxides of Mo, Mg, Ti and Y. An incipient wetness impregnation technique was used to synthesize the catalysts. The physicochemical properties of the catalysts were described by XRD, H2-TPR (temperature programmed reduction), BET, TGA, CO2-TPD (temperature-programmed desorption) and Raman. The characterization results denoted that Ni has a strong interaction with the support. The TGA investigation of spent catalysts displayed the anticoking enhancement of the promoters. The impact of the support promoters on the catalyst stability, methane conversion and H2 yield was inspected. Stability tests were done for 460 min. The H2 yields were 76 and 60% and the CH4 conversions were 67 and 92%, respectively, over Ni/Al2O3+Mg, when the reaction temperatures were 550 and 650 °C, respectively. The performance of the present work was compared to relevant findings in the literature.