Comparative study of the efficiency of silicon carbide, boron nitride and carbon nanotube to deliver cancerous drug, azacitidine: A DFT study.

Herein we have made a comparative study of the efficiency of three different nanotubes viz. Carbon nanotube (CNT), boron nitride nanotube (BNNT) and silicon carbide nanotube (SiCNT) to deliver the cancerous drug, Azacitidine (AZD). The atomistic description of the encapsulation process of AZD in these nanotubes has been analyzed by evaluating parameters like adsorption energy, electrostatic potential map, reduced density gradient (RDG).

Repurposing of anti-lung cancer drugs as multi-target inhibitors of SARS-CoV-2 proteins: An insight from molecular docking and MD-simulation study.

Herein we have selected seventeen anti-lung cancer drugs to screen against Mpro, PLpro and spike glycoproteins of SARS-CoV-2to ascertain the potential therapeutic agent against COVID-19. ADMET profiling were employed to evaluate their pharmacokinetic properties. Molecular docking studies revealed that Capmatinib (CAP) showed highest binding affinity against the selected proteins of SARS-CoV-2.