Molecular modeling and DFT studies of diazenylphenyl derivatives as a potential HBV and HCV antiviral agents

Agwupuye, John A.; Louis, Hitlier; Gber, Terkumbur E.; Ahmad, Iqrar; Agwamba, Ernest C.; Samuel, Asuquo Blessing; Ejiako, Ejike J.; Patel, Harun; Ita, Imabasi T.; Bassey, Victoria M.

doi:10.1016/j.chphi.2022.100122

Cited by 32 publications

(9 citation statements)

References 54 publications

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“…For the first time, we will also perform molecular docking studies to investigate the binding modes of Lindqvist-POMs with key targets involved in glucose metabolism, such as α-glycosidase. Molecular docking is a computational technique that predicts the binding mode and affinity of ligands with protein targets . Our study is a testament to the potential of these techniques in drug discovery and development, particularly in the investigation of complex molecular systems such as mixed-metal Lindqvist-type vandotungstates, which can be challenging to study experimentally.…”

Section: Introductionmentioning

confidence: 99%

Combined Experimental and Computational Study of V-Substituted Lindqvist Polyoxotungstate: Screening by Docking for Potential Antidiabetic Activity

Maalaoui,

Agwamba,

Louis

et al. 2023

Inorg. Chem.

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In the current work, a novel vanadotungstate compound, (C 6 H 9 N 2 ) 4 [V 2 W 4 O 19 ]•2H 2 O (1), is isolated by a simple stepwise synthesis method and characterized by a combined experimental and computational study. Molecular docking is conducted for the first time for this kind of substituted Lindqvist polyoxometalates to elucidate for potential antidiabetic activity. Hence, the modeling results revealed a significant docking score of the reported compound to bind to the active sites of α-glucosidase with the lowest binding energy of −5.7 kcal/mol, where the standard drug acarbose (ACB) had −4.6 kcal/mol binding energy. The stability of binding was enhanced by strong H-bonding, van der Waals, and electrostatic interactions occurring in the threedimensional (3D) supramolecular network of polyanionic vanadotungstate subunits templated with organic moieties as shown by X-ray diffraction and Hirshfeld analyses. Furthermore, density functional theory (DFT) calculations supported with photophysical measurements are also discussed to predict the most chemical and biological reactivity. In this view, the complete description of electronic and biological features of (1) is enhanced by determination of the highest occupied molecular orbital (HOMO)/least unoccupied molecular orbital (LUMO) energy, electronic density, ionization potential, electron affinity, etc. These chemical descriptors, intermolecular interactions, docking score, and binding free energy estimation are essential in understanding the reactivity of this bioactive compound offering potential inhibition of the α-glucosidase enzyme.

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Section: Introductionmentioning

confidence: 99%

Combined Experimental and Computational Study of V-Substituted Lindqvist Polyoxotungstate: Screening by Docking for Potential Antidiabetic Activity

Maalaoui,

Agwamba,

Louis

et al. 2023

Inorg. Chem.

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“…At the same time, all the synthesized compounds were prepared and optimized using the LigPrep module of the Schrodinger program. The docking study of the synthesized peptides was carried out using the SP docking mode. − …”

Section: Resultsmentioning

confidence: 99%

Synthesis and Evaluation of Biological Activities for a Novel 1,2,3,4-Tetrahydroisoquinoline Conjugate with Dipeptide Derivatives: Insights from Molecular Docking and Molecular Dynamics Simulations

Tivari,

Kokate,

Belmonte-Vázquez

et al. 2023

ACS Omega

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Peptide synthesis has opened new frontiers in the quest for bioactive molecules with limitless biological applications. This study presents the synthesis of a series of novel isoquinoline dipeptides using advanced spectroscopic techniques for characterization. These compounds were designed with the goal of discovering unexplored biological activities that could contribute to the development of novel pharmaceuticals. We evaluated the biological activities of novel compounds including their antimicrobial, antibacterial, and antifungal properties. The results show promising activity against Escherichia coli and potent antibacterial activity against MTCC 443 and MTCC 1688. Furthermore, these compounds demonstrate strong antifungal activity, outperforming existing standard drugs. Computational binding affinity studies of tetrahydroisoquinoline-conjugated dipeptides against E. coli DNA gyrase displayed significant binding interactions and binding affinity, which are reflected in antimicrobial activities of compounds. Our integrative significant molecular findings from both wet and dry laboratories would help pave a path for the development of antimicrobial therapeutics. The findings suggest that these isoquinoline-conjugated dipeptides could be excellent candidates for drug development, with potential applications in the fight against bacterial and fungal infections. This research represents an exciting step forward in the field of peptide synthesis and its potential to discover novel bioactive molecules with significant implications for human health.

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“…Recovery time is the time expected for a sensor material to return back to the initial value upon the removal of measured variable. [82] It enables the prediction of stability and reusability of a sensor material. [83] The strength of an adsorption process can be estimated using the interaction strength.…”

Section: Recovery Timementioning

confidence: 99%

Organochlorine detection on transition metals (X=Zn, Ti, Ni, Fe, and Cr) anchored fullerenes (C₂₃X)

et al. 2023

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Herein, the Kohn‐Sham K density functional theory (DFT) approach has been employed to investigate the adsorption and sensing efficacy of C23X (X=Zn, Ti, Ni, Fe, and Cr) nanoclusters towards a selected organochlorine derivative (chloronaphthalene). CLN@C23Ti (T1) and CLN@C23Cr (C1) complexes indicated stronger adsorption as confirmed by the adsorption energy values of −68.3384 and −49.3581 Kcal/mol. Also, higher change in charge transfers of −1.7134 and −1.0414 observed in C1 and T1 complexes respectively and this result was further strengthened by dipole moment analysis. C23Ti and C23Cr surfaces reflect higher dipole moment of 5.7126 and 4.7552 D respectively, indicating higher charge separation and stronger interactions upon the adsorption of chloronaphthalene (CLN). Rich blue color possessed by all complexes in the 3D isosurface of the Reduced Density Gradient (RDG) plots, signifies the presence of a very strong force of attraction as a result of hydrogen bond interaction. These results are consistent with the topological analysis and those of sensing mechanisms, thus, leading to a conclusive scientific report that C23Ti and C23Cr nanoclusters exhibit relatively better sensing efficacy for the detection of CLN. Hence, it can be employed in coupling future sensor device for CLN molecule.

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Molecular modeling and DFT studies of diazenylphenyl derivatives as a potential HBV and HCV antiviral agents

Cited by 32 publications

References 54 publications

Combined Experimental and Computational Study of V-Substituted Lindqvist Polyoxotungstate: Screening by Docking for Potential Antidiabetic Activity

Combined Experimental and Computational Study of V-Substituted Lindqvist Polyoxotungstate: Screening by Docking for Potential Antidiabetic Activity

Synthesis and Evaluation of Biological Activities for a Novel 1,2,3,4-Tetrahydroisoquinoline Conjugate with Dipeptide Derivatives: Insights from Molecular Docking and Molecular Dynamics Simulations

Organochlorine detection on transition metals (X=Zn, Ti, Ni, Fe, and Cr) anchored fullerenes (C₂₃X)

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Molecular modeling and DFT studies of diazenylphenyl derivatives as a potential HBV and HCV antiviral agents

Cited by 32 publications

References 54 publications

Combined Experimental and Computational Study of V-Substituted Lindqvist Polyoxotungstate: Screening by Docking for Potential Antidiabetic Activity

Combined Experimental and Computational Study of V-Substituted Lindqvist Polyoxotungstate: Screening by Docking for Potential Antidiabetic Activity

Synthesis and Evaluation of Biological Activities for a Novel 1,2,3,4-Tetrahydroisoquinoline Conjugate with Dipeptide Derivatives: Insights from Molecular Docking and Molecular Dynamics Simulations

Organochlorine detection on transition metals (X=Zn, Ti, Ni, Fe, and Cr) anchored fullerenes (C23X)

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Organochlorine detection on transition metals (X=Zn, Ti, Ni, Fe, and Cr) anchored fullerenes (C₂₃X)