Tag Archives: Docking.

Optimization and Molecular Docking Studies On 2,2,2-Triphenylacetophenone Phenylhydrazone and Its Analogues as Anti-Tubercular Agent (Published)

Density functional theory with 6-31G* as basis set have been used to examine selected Phenylhydrazone of 2,2,2-triphenylacetophenone and two analogues. The electronic descriptors obtained from the optimization of studied compounds are reported. It was discovered that dipole moment correlated well with the scoring.  Also, inhibiting ability of selected Phenylhydrazones were observed using docking studies.

Keywords: DFT, Docking., Mycobacterium Tuberculosis, Phenylhydrazone

Optimization and Molecular Docking Studies on 2, 2, 2-Triphenylacetophenone Phenylhydrazone and Its Analogues as Anti-Tubercular Agent (Published)

Density functional theory with 6-31G* as basis set have been used to examine selected Phenylhydrazone of 2,2,2-triphenylacetophenone and two analogues. The electronic descriptors obtained from the optimization of studied compounds are reported. It was discovered that dipole moment correlated well with the scoring.  Also, inhibiting ability of selected Phenylhydrazones were observed using docking studies.

Keywords: DFT, Docking., Mycobacterium Tuberculosis, Phenylhydrazone

Dft, Qsar And Docking Studies On 2-[5-(Aryloxymethyl)-1, 3, 4-Oxadiazol-2-Ylsulfanyl] Acetic Acids Derivatives Against E. Coli. (Published)

The growing occurrence of multi-drug resistant bacteria contagions has encouraged the pursuit for fresh and active antibacterial drugs. The derivatives of acetic acid play a crucial role in several manufacturing companies like, chemicals companies, plastics industries, drug production companies etc. Also, the anti-E-coli activity of 2-[5-(aryloxymethyl)-1, 3, 4-oxadiazol-2-ylsulfanyl] acetic acids derivatives were observed by using density functional theory (DFT), Quantitative Structure Activity Relation (QSAR) and docking methods. The calculated descriptors were used to develop QSAR model which reproduced the experimental inhibition concentration (IC50) by using equation 3. More so, compound 3f showed a greater inhibiting ability than other compounds when docked against E. coli cell line (1grx).

Keywords: 2-[5-(Aryloxymethyl)-1, 3, 4-Oxadiazol-2-Ylsulfanyl] Acetic Acids Derivatives, DFT, Docking., E-Coli, QSAR