Theoretical Study of Imidazoline Derivatives Toward CYP1A2, CYP2C19, and CYP2D6 Enzymes by Docking

Aug 26, 2025

Journal Plasmonics

DOI https://doi.org/10.1007/s11468-025-03230-x

Abstract This research presents a theoretical study to assess the biological activity of a number of imidazole derivatives as potential drug candidates through their interactions with certain biological enzymes using molecular docking techniques. A set of imidazoline derivatives was selected and designed, and their interaction behavior with certain target enzymes was examined. These compounds were obtained by submitting these compounds to the well-known Protein Data Bank (PDB). This study was conducted to determine whether the imidazoline derivatives under study were effective against inhibiting cytochrome P450 types P450 2D6(5tfu), P450 2C19(4gqs), and P450 1A2(2hi4). The results showed that some compounds exhibited strong and localized binding to the enzymes, indicating their potential for use and development as promising drugs. This study reinforces the importance of using chemical computational tools in drug development and reducing drug manufacturing costs.

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A_Density_Functional_Theory_investigation_on_Gallium_Nitride_nanocage_Ga_12_N_12_as_a_carrier_for_BMSF-BENZ_drug

May 23, 2023

Journal Kongzhi yu Juece/Control and Decision

DOI https://doi.org/10.1007/s11468-025-03230-x

Issue 1

Volume 38

Our investigation aims to examine the potential and capability of gallium Nitride nanocage (Ga12N12) to detect and adsorb BMSF-BENZ molecular. So, we assumed different configurations for the adsorbing of BMSF-BENZ drug on the surface of this nanocage. All configurations were optimized using Density Functional Theory at lanl2dz basis set with M06-2X, WB97XD levels of theory, then we selected the sites of the active atoms (Nitrogen atoms, Oxygen atoms, and Sulfur atom) to be adsorbed by the nanocage. The results obtained from adsorption energy, hardness-softness, and fermi energy showed that the interaction between BMSF-BENZ and Ga12N12 can be considered this nanocage as a promising adsorbent for this drug regarding adsorption energy Eads of BMSF-BENZ/Ga12N12 complexes were (.25) kcal/mol for M06-2X and WB97XD levels of theory at gas phase respectively. Based on the work function results, the Ga12N12 can be an ampere metric sensor candidate for BMSF-BENZ molecule detection. It can be a proper molecular sensor material with high adsorption energy as the electrochemical sensor.

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A Comparative Density Functional Theory Study of BMSF-BENZ Chemisorption on Zn12O12, Al12P12Nanocages

Jan 31, 2022

Journal PHYSICS AND CHEMISTRY OF SOLID STATE

DOI 10.15330/pcss.23.1.120-133

Issue 1

Volume 23

he present study aims to investigate the potential and capability of Zinc-Oxide nanocage and aluminum phosphide nanocage to detect and adsorb ((4-Bromo-7-methoxy-1-(2-methoxyethyl)-5-{[3-(methylsulfonyl) phenyl]methyl}-2-[4-(propane-2-))yl) phenyl]-1H-1,3-benzothiazole) molecular. For this purpose, we selected seven stable locations for BMSF-BENZ to be adsorbed on the surface of these nanocages. All considered configurations are optimized using DFT theory at the 6-31G** basis set and B3LYP level of theory. Then from optimized structures, the Quantum theory of atom in the molecule (QTAIM), Reduced density gradient (RDG) Analysis, and Molecular Orbital Analysis (MO) were performed.The results showed that the reaction of BMSF-BENZ with the nanocages was highly exothermic, indicating the high chemical adsorption of the new complexes. The adsorption energies on the ZnO nanocage were higher than those of AlP for all the investigated active atoms in the drug complex, where the adsorption energies were (-28.20, -37.86, -27.36, -23.59, -30.30, -42.55, and -32.49) Kcal/mol, and (-17.03, -28.30, -15.45, -16.70, -18.22, -18.35, and -18.64) Kcal/mol for ZnO and Al-P nanocages respectively.Topology analyses such as QTAIM and NCI/RDG indicate that the interactions between the BMSF-BENZ drug and the surface of the ZnO nanocage are more substantial than those of the AlP nanocage. The results of the obtained charge, the total density of states (TDOS), and molecular orbital-boundary analysis confirm a characteristic orbital hybridization upon adsorption of BMSF-BENZ, indicating the potential application of AlP asa biochemical adsorbent for BMSF-BENZ. Nevertheless, ZnO nanocage could be a candidate for drug delivery applications.

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Effect_of_Heat_Transfer_and_Cation-anion_Interaction_Calculations_of_Chloramphenicol_Derivatives_as_Antibacterial_and_Anticancer_agents_Quantum_Chemical_Study

Nov 13, 2020

Journal n Solid State Technology

DOI 10.15330/pcss.23.1.120-133

Issue 5

Volume 63

A comprehensive theoretical study was completed for Chloramphenicol Derivatives as an antibacterial agent and an anticancer agent, this study included the calculations of the energetic behavior, heat transfer, cation-anion interaction, in the gas and water phase. The amount of energy gap between EHOMO and ELUMO, the total energy for various orbital transitions, chemical hardness and softness, electrophilicity index, electro-negativity calculations were done with density functional theory (DFT) at the B3LYP/6-311G levels, also, the effect of heat transfer on thermodynamics properties (Enthalpy, Entropy, Heat capacity), Transfer reaction of the protons between anion and cation in the status of a (single ion pair unit) was investigated, on another hand, the action of proton transmitting reaction who may have a role in the physical-chemistry properties changing of ionic liquids was also discussed. This study was implemented with two stages: the first stage using the gas phase (optimum, anion, and cation), and the second stage was with the water phase (optimum, anion, and cation). All results were studied and discussed carefully.

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