Theoretical investigation of adsorption of the gabapentin drug on the heteroborospherene

Khezri, Behrooz; Maskanati, Maryam; Zohrevand, Bahareh; Liyaghati-Delshad, Mozhdeh; Soltanali, Fatemeh

doi:10.1007/s11224-021-01840-9

Cited by 1 publication

(1 citation statement)

References 42 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The Cu 2+ , Ni 2+ , Cd 2+ , Co 2+ and Zn 2+ metal complexes of Gpn have been prepared in solution with (1:2) molar ratio (M:L) [18]. The correlation between the ionisation potential, electron affinity, electronegativity, electrophilicity index, hardness, and chemical potential was revealed using the HOMO and LUMO analyses for Gpn and its compounds using DFT method [19][20][21]. The molecular docking of gabapentin-cobalt complex has been investigated and gives better activity rather than Gpn [13].…”

Section: Introductionmentioning

confidence: 99%

Geometry optimization and energy parameter calculations using density-functional theory method and molecular docking of anticonvulsant therapeutic metal complexes of gabapentin

Mohammed Alsuhaibani,

S. Refat,

Majid A. Adam

et al. 2024

Bull. Chem. Soc. Eth.

View full text Add to dashboard Cite

This work aims to give computational studies of Mn(II), Co(II), Ni(II) and Cu(II) complexes of gabapentin (Gpn), formulized as [M(Gpn)(H2O)3(Cl)].nH2O complexes (where n = 2-6), using DFT method. They were previously synthesized and characterized. DFT calculations are in good agreement with practical studies. Bond lengths of metal complexes reduced or increased rather than that of ligand due to complexation. Bond angles of complexes predict the octahedral environment around the central metal ions predicting sp3d2 or d2sp3hybridization. The calculated energy parameters are negative indicating stability of metal complexes. The small energy band gap of compounds predicts the higher biological activity and high tendency of electron transfer. The comparable frequencies of theoretical and experimental IR may be attributed to different phases of measurement. The induced fit docking SP G-score of the molecular interactions of drug (Gpn) and its metal(II) complexes show that all investigated compounds have a good interaction towards sertonine receptor 5-HT2C and D2 dopamine receptor proteins. Co(II)-Gpn interacts with active site residues of sertonine receptor 5-HT2C with an excellent dock score of -7.370 kcal/mol and RMSD = 1.581 Å. On the other hand, Ni(II)-Gpn has the best dock score of -6.638 kcal/mol and RMSD = 1.995 Å with D2 dopamine receptor. KEY WORDS: Gabapentin, Transition metals, DFT-method, molecular docking Bull. Chem. Soc. Ethiop. 2024, 38(2), 511-526. DOI: https://dx.doi.org/10.4314/bcse.v38i2.18

show abstract

Section: Introductionmentioning

confidence: 99%