|
In the study, a
series of novel cholesterol carbamate derivatives were
computationally investigated using density functional theory (DFT)
and molecular docking methods to evaluate their global reactivity
and potential biological interactions. Ten derivatives,
incorporating aliphatic and aromatic amide functionalities, were
modeled and optimized using the B3LYP/6-31G level of theory. Key
global descriptions such as HOMO-LUMO energy gap (ΔE), chemical
hardness (η), softness(S), electronegativity (χ), and global
electrophilicity index (ω) were calculated to assess the stability
and reactivity of each compound. Among them, the 4-nitroaniline
derivative (C8) displayed the lowest energy gap (ΔE = 2.68 eV),
highest electrophilicity index (ω = 5.5140), and highest dipole
moment (8.73 D), suggesting strong reactivity and potential for
favorable interactions with biological targets. Furthermore,
molecular docking studies against calf thymus DNA (ct-DNA) revealed
that C8 exhibited the most favorable binding, with a binding energy
of −7.90 kcaL/mole and an inhibition constant of 1.61 μM. Compounds
C4 and C7 also showed promising interactions, supported by their
moderate energy gaps and high electron-donating capacities. The
combined computational approach offers valuable insights into the
electronic features and the binding potential of cholesteryl
carbamate derivatives, paving the way for future biological and
experimental validations.
|
| |
|
|
Key words: Binding energy, Bioactive compounds,
Cholesteryl carbamate derivatives, Density functional theory,
Molecular docking |
|
| |
|
|
Indian Journal of Advances in Chemical Science,
Volume: 13, Issue : 2, January 2025
ISSN No.: 2320-0898 (Print);
2320-0928 (Electronic) |
|
|
