Molecular Docking and DFT Study of Synthesized Oxazine Derivatives

Abstract

Molecular docking and DFT calculation have been investigated for the synthesized oxazine derivatives. Theoretical calculations including DFT study has investigated and proved the reactivity of compound 4 is the greatest among others as follow 4>2>5>3>1. On the other hand, the stability of compounds has been calculated to prove that compound 1 has the highest stability among others as follow 1>3>5>2>4. Antibacterial activity test was confirmed potent activity for all the synthesized derivatives against E. coli and S. aureus bacterial strains. The synthesized compounds including 2, 4 and 5 showed potent inhibitory activity against both bacterial strains compared to positive reference of tetracycline. Docking study revealed that oxazine derivatives with 4-chlorobenzamide group at position number 2 showed higher potency than tetracycline as antibacterial by inhibiting TetR.

LC-MS Analysis, Computational Investigation, and Antimalarial Studies ofAzadirachta indicaFruit

“…Soft molecules are more reactive and more likely to interact with biological target macromolecules than hard molecules. 48 , 49 Hence, it can be inferred that nimbidiol may be the most reactive phytochemical as compared to nimbidic acid, desacetylnimbinolide, O-methylazadironolide, and desflurane-6α-hydroxyazadiradione. In terms of the chemical potential feature of the compounds, those with higher chemical potential value show lower stability and higher reactivity.…”

Synthesis, crystal structure, DFT calculation and Hirshfeld surface analysis of N-(4-methyl phenyl)-2-(3-nitro-benzamido) benzamide

“…The overall electronic energy value of a synthesized bis amide is -34694.5 eV. The dipole moment is 10.4 Debye, E-HOMO), (E-LUMO) and (∆E) is -6.2254, -2.85093 and 3.37447 eV respectively, Negative values of E-HOMO) and (E-LUMO) it showed that the bis amide is thermodynamically stable [33,34], the HOMO orbitals are distributed over the amide group and toluidine moieties and LUMO orbitals are mainly distributed over meta-nitro phenyl moieties. In the MEP map the red area represents the electronegative region and the blue area represents the electropositive region C, and H lies in the blue region, where O and N lie in the red region [35].…”

Molecular docking, drug-likeness and DFT study of some modified tetrahydrocurcumins as potential anticancer agents

“…They reported that five compounds of newly synthesized have IC 50 values less than 5.95 µM. In our continuous attempts to develop novel potent bioactive agents ( Abdel-Jalil et al, 2015 , El-ajaily et al, 2019 , El-Barasi et al, 2020 , Eleya et al, 2011 , Hussain et al, 2008 , Ibad et al, 2011 , Kamel et al, 2022a , Kamel et al, 2022b , Mahal, 2015a , Mahal et al, 2010 , Mahal et al, 2011 , Mahal et al, 2015b , Mahal et al, 2015c , Mahal et al, 2019 , Mahal et al, 2021 , Marzano et al, 2022 , Mohapatra et al, 2021 , Salman et al, 2011 , Salman et al, 2020 , Salman et al, 2022 , Yang et al, 2017 , Yang et al, 2018 , Zinad et al, 2020a , Zinad et al, 2020b , Zinad et al, 2020c , Zinad et al, 2020d , Zinad et al, 2021a , Zinad et al, 2021b , Zinad et al, 2022 , Zinad et al, 2023a , Zinad et al, 2023b ), we aim at this study to investigate the molecular docking and DFT calculation of potent anticancer agents of tetrahydrocurcumin.…”