Biological determination, molecular docking and Hirshfeld surface analysis of rhoduim(I)-N-heterocyclic carbene complex: Synthesis, crystal structure, DFT calculations, optical and non linear optical properties

Zouaghi, M.K.; Amri, Nasser; Hassen, Sabri; Arfaoui, Youssef; Özdemir, Namık; Özdemır, İsmaıl; Hamdi, Naceur

doi:10.1016/j.ica.2023.121459

Cited by 7 publications

(2 citation statements)

References 88 publications

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“…This suggests that the compounds have the potential to bind effectively with the target biomolecules. According to literature, the residues Leu219, His222, and Ser217 also play very important roles in studies on anticancer activities ( Zouaghi et al, 2023 ). This is a positive sign for drug development because successful binding can influence the desired therapeutic effect.…”

Section: Resultsmentioning

confidence: 99%

3D computer modeling of inhibitors targeting the MCF-7 breast cancer cell line

Zarougui,

Er-Rajy,

Faris

et al. 2024

Front. Chem.

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This study focused on developing new inhibitors for the MCF-7 cell line to contribute to our understanding of breast cancer biology and various experimental techniques. 3D QSAR modeling was used to design new tetrahydrobenzo[4, 5]thieno[2, 3-d]pyrimidine derivatives with good characteristics. Two robust 3D-QSAR models were developed, and their predictive capacities were confirmed through high correlations [CoMFA (Q2 = 0.62, R2 = 0.90) and CoMSIA (Q2 = 0.71, R2 = 0.88)] via external validations (R2ext = 0.90 and R2ext = 0.91, respectively). These successful evaluations confirm the potential of the models to provide reliable predictions. Six candidate inhibitors were discovered, and two new inhibitors were developed in silico using computational methods. The ADME-Tox properties and pharmacokinetic characteristics of the new derivatives were evaluated carefully. The interactions between the new tetrahydrobenzo[4, 5]thieno[2, 3-d]pyrimidine derivatives and the protein ERα (PDB code: 4XO6) were highlighted by molecular docking. Additionally, MM/GBSA calculations and molecular dynamics simulations provided interesting information on the binding stabilities between the complexes. The pharmaceutical characteristics, interactions with protein, and stabilities of the inhibitors were examined using various methods, including molecular docking and molecular dynamics simulations over 100 ns, binding free energy calculations, and ADME-Tox predictions, and compared with the FDA-approved drug capivasertib. The findings indicate that the inhibitors exhibit significant binding affinities, robust stabilities, and desirable pharmaceutical characteristics. These newly developed compounds, which act as inhibitors to mitigate breast cancer, therefore possess considerable potential as prospective drug candidates.

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Section: Resultsmentioning

confidence: 99%

3D computer modeling of inhibitors targeting the MCF-7 breast cancer cell line

Zarougui,

Er-Rajy,

Faris

et al. 2024

Front. Chem.

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“…Organic salt derivative geometries were thoroughly optimized using Density Functional Theory (DFT) [ [23] , [24] , [25] ]. Various exchange-correlation (

) functionals were employed in the process, such as B3LYP [ [26] , [27] , [28] ], CAM-B3LYP [ 29 ], M06 [ 30 ],ωB97X-D [ 31 , 32 ], along with the inclusion of dispersion effects using the B3LYP-d3 [ 33 ] hybrid functional.…”

Section: Synthesis and Experimental Methodsmentioning

confidence: 99%