In the present work three molecules acyclovir (A) and ganciclovir (B) are reported to cure the infection from herpes virus and others. We have designed a derivative of hydroxymethyl derivative of ganciclovir (CH2OH of G, that is D) and investigated its potential against the Mpro of nCoV and compared with A & B. Density functional theory (DFT) calculations of A, G and D were performed using Gaussian on applying B3LYP under default condition to investigate the delocalization of electron density

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... their optimized geometry. Free energy of A, G and D were found to be -810.66964, -925.16575 and -1039.66047 Hartree per particle. It can be clearly seen that D have least free energy. Further, the molecular docking of the A, B and D against the Mpro of nCoV performed using iGemdock and the binding energy for A, B and D are found to be -105.068, -110.605 and -119.226 kcal/mol. It can be clearly seen the D showed effective binding, that is maximum inhibition. For better understanding for the inhibition of the Mpro of nCoV by A, B and D, molecular dynamics simulations were performed at different temperatures, (290, 300, 310 and 320 K). Various trajectories like RMSD, RMSF, Rg and hydrogen bond were extracted and analyzed. The results of molecular docking corroborate the MD simulations that is, a better inhibitor of Mpro of nCoV.