Quantum chemical calculation, topological analysis, biological evaluation and molecular docking of allo‐ocimenol against breast cancer

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Combining FDA‐approved medications may increase biological activity by simultaneously targeting many protein mechanisms while being less toxic. Gemcitabine and docetaxel together might have a synergistic impact that kills cancer cells and makes them more effective against breast cancer. This study used the foundation set B3LYP/6–311 G to optimize the gemcitabine with the docetaxel structure that was created. Theoretical calculations were made for the ultraviolet to visible spectrum were studied in gas and liquid phase. The structural stability and reactivity of the combined structure were studied using the energy gap between HOMO and LUMO, and the computed energy gap (ΔE) was 4.219 eV. The electrostatic potential of complex structure was determined and the Mulliken charge population was evaluated. Through RDG analysis weak interactions of GEDT was evaluated and topology properties were studied through ELF and LOL analysis. Breast cancer target proteins were utilized in the molecular docking studies. The docking scores revealed a greater binding affinity for the complex molecule, confirming a superior combinatorial interaction between gemcitabine and docetaxel. Highest binding ability of the GEDT was against Caspase‐6 and the network analysis of Caspase‐6 was assessed through graph theory model. The stability of GEDT with Caspase‐6 was studied through molecular dynamic simulation for 100 ns. The adsorption, distribution, metabolism, excretion, and toxicity characteristics of the complex structure were investigated, and the findings revealed the complex lead compound's safety profile and its potential for use as a potent anticancer medication.

Exploring the co‐activity of FDA approved drug gemcitabine and docetaxel for enhanced anti‐breast cancer activity: DFT, docking, molecular dynamics simulation and pharmacophore studies

Sukumaran,

Zochedh,

Chandran

et al. 2024

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Theory study on catalytic hydrogenation of CO₂ to formic acid over Si, N‐doped modified graphene quantum dots supported single atom Fe

Li,

Zhang,

Kang

2024

Exploring suitable catalysts to catalyze the chemical transformation of CO2 molecules is essential to reduce CO2 levels. In this article, catalyst models of Fe‐C4, Fe‐N4, and Fe‐Si4 were constructed using the density functional theory (DFT) calculations, and the reaction mechanisms of CO2 hydrogenation over these three catalysts were calculated and analyzed. The results showed that the doping of N atoms lowered the energy barrier of the second hydrogenation step compared with that of Fe‐C4 catalyst, while the doping of Si atoms changed the electron distribution on the surface of the catalyst and formed new Si adsorption sites. And the Fe‐Si4 catalyst had a stronger ability to activate CO2 molecules as well as stronger catalytic performance compared with the Fe‐C4 and Fe‐N4 catalysts, which was mainly attributed to the synergistic catalytic effect between the doped Si atoms and the Fe metal atom.

Pharmacoinformatics and quantum chemicals‐based analysis of aromatic molecule decanal as a potent drug against breast cancer

Arumugam,

Chandran,

Zochedh

et al. 2024

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This study's primary goal is to perform density functional theory and molecular docking simulation to determine decanal's structural stability and biological activity against proteins allied to breast cancer in order to validate its anti‐cancer potential. Initially, the drug‐likeness features of decanal was predicted and the outcomes confirmed that it is non‐toxic and follows Lipinski's rule. Through basis set 6‐311++G (d, p), the structural optimization was performed and molecular geometry was investigated. The FT‐IR and UV–Visible spectroscopic analysis was theoretically performed and validated via experimental analysis. The reactive surface of decanal was further investigated using a calculated molecular electrostatic potential surface. The molecular structural stability and bio‐reactivity of decanal was determined by using the HOMO‐LUMO energies and energy gap calculated is 6.215 eV. The charge distribution among the atoms of decanal was ascertained through the analysis of Mulliken and natural population distribution. To look at the decanal molecule's topological properties, electron localization function and localized orbital locator were used. The decanal's weak interactions were investigated via reduced density gradient assessment. The docking evaluation was performed against the proteins involved in breast cancer and the highest binding ability was calculated against the protein Bcl‐2 with the score of −6.5 kcal/mol. These theoretical findings will pave a way to understand the decanal's structural stability, reactivity and breast cancer inhibitory property and can be used as a drug candidate against tumor after in vitro and clinical evaluation.