Antimalarial potential of naphthalene-sulfonic acid derivatives: Molecular electronic properties, vibrational assignments, and in-silico molecular docking studies

Benjamin, Innocent; Udoikono, Akaninyene D.; Louis, Hitler; Agwamba, Ernest C.; Unimuke, Tomsmith O.; Owen, Aniekan E.; Adeyinka, Adedapo S.

doi:10.1016/j.molstruc.2022.133298

Cited by 88 publications

(27 citation statements)

References 28 publications

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“…The Ramachandran plot is possibly the best pointer for evaluating the quality of experimentally and theoretically premeditated determination of three dimensional protein coordinates [ 33 , 35 ]. The docking protocol was validated using RAMPAGE which is an online server for verification of docking configuration based on RMSD of ligand-protein interaction or location of ligand atoms in the predicted and actual crystallographic determined binding mode.…”

Section: Methodsmentioning

confidence: 99%

Modeling of Re(I) tricarbonyl complexes against SARS-CoV-2 receptor via DFT, in-silico molecular docking, and QSAR

Eno

Louis

Unimuke

et al. 2022

Chemical Physics Impact

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Section: Methodsmentioning

confidence: 99%

Modeling of Re(I) tricarbonyl complexes against SARS-CoV-2 receptor via DFT, in-silico molecular docking, and QSAR

Eno

Louis

Unimuke

et al. 2022

Chemical Physics Impact

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“…Molecular docking has been applied as an essential tool in the process of drug design and discovery for various bioactive compounds [39,40], including antispasmodics [41], antimicrobials [42], and antimalarials [43]. Compound 7 was docked into the VEGFR-2 ATP binding site to better understand the pattern by which it bounds to the active site [38][39][40].…”

Section: Docking Studymentioning

confidence: 99%

The Assessment of Anticancer and VEGFR-2 Inhibitory Activities of a New 1H-Indole Derivative: In Silico and In Vitro Approaches

et al. 2022

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Corresponding to the reported features of anti-VEGFR-2-approved compounds, a new 1H-indole derivative (compound 7) was designed. The inhibitory potential of the designed compound was revealed via a molecular docking study that showed the appropriate binding. Then, MD simulation (six studies) over a period of 100 ns was performed to confirm the precise binding and optimum energy. Additionally, MM-GBSA reaffirmed the perfect binding, exhibiting a total precise energy of −40.38 Kcal/Mol. The MM-GBSA experiments named the essential amino acids in the protein–ligand interaction, employing the binding energy decomposition and revealing the diversity of interactions of compound 7 inside the VEGFR-2 enzyme. As compound 7 is new, DFT experiments were utilized for molecular structure optimization. Additionally, the DFT results validated the coherent interaction of compound 7 with the VEGFR-2 enzyme. A good value of drug-likeness of compound 7 was acknowledged via in silico ADMET studies. Interestingly, the experimental in vitro prohibitory potential of compound 7 was better than that of sorafenib, demonstrating an IC50 value of 25 nM. Notably, the strong inhibitory effects of compound 10 against two cancer cell lines (MCF-7 and HCT 116) were established with IC50 values of 12.93 and 11.52 μM, disclosing high selectivity indexes of 6.7 and 7.5, respectively.

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“…Molecular docking approach has evolved as an essential computational approach to quickly assess molecular interactions between compounds and biological enzymes, as well as predict possible binding mechanisms in biological process [23,24]. This approach has been utilized herein to evaluate the bio-activity pro le of the studied perchlorate ion cluster.…”

Section: Molecular Dockingmentioning

confidence: 99%

“…A récent report by Wei [19], shows that Carsonic acid, Diazepam, and Toleterodine have excellent property as muscle relaxant i.e. antispasmodic activities by binding effectively with GluN1/GluN2A NMDA receptor agonist [20], and human neuronal α9 nicotinic acetylcholine receptor (nAChR) [21][22][23][24][25][26], but unfavourably with the GABA B receptor.…”

Section: Introductionmentioning

confidence: 99%

“…Several reports on the utilization of molecular docking approach have shown promising discovery in the application of this tool in computer-aided drug design. It has help ease the discovery of the activities of potential chemotherapeutic agent with anti-malaria [23], anthelmintic [24], analeptic [25], anti-ischemic [26], anti-cancer [27], antispasmodic [28], etc. and provided a platform for further clinical investigations.…”

Section: Introductionmentioning

confidence: 99%

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Antispasmodic activity of novel 2,4-dichloroanilinium perchlorate hybrid material (I): X-ray crystallography, DFT studies, and molecular docking approach

Jaziri¹,

Louis

Gharbi³

et al. 2022

Preprint

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The intriguing properties of organic-inorganic hybrid materials has resulted in the recent upsurge for more effective hybrid materials with diverse activity, harnessing the advantage of the flexibility and structural diversity imposed by these materials. In line with these, the synthesis, crystallography and structural characterization of a novel perchlorate (2,4-dichloroanilinium perchlorate) organic-inorganic hybrid material is reported. The synthesized structure was characterized by FTIR and NMR techniques. Appropriate computational methods were utilized to correlate the experimentally observed spectroscopic properties as well as other molecular electronic properties. The computational studies were achieved at the DFT/M06-2X/6-311++G(2df,2dp) and aug-cc-pVTZ level of theory. For benchmarking purposes, the PWPB95 functional with D3BJ dispersion correction was utilized. Molecular electronic properties such as the frontier molecular orbitals, Natural bond orbital analysis, Hirshfeld surface analysis, and visual study of weak interaction via non-covalent interaction were considered to understand the molecular diversity of the perchlorate cluster. Hybrid materials often pose diverse bio-activities and as such the anti-spasmodic activity of the studied compound is considered by molecular docking approach.

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Antimalarial potential of naphthalene-sulfonic acid derivatives: Molecular electronic properties, vibrational assignments, and in-silico molecular docking studies

Cited by 88 publications

References 28 publications

Modeling of Re(I) tricarbonyl complexes against SARS-CoV-2 receptor via DFT, in-silico molecular docking, and QSAR

Modeling of Re(I) tricarbonyl complexes against SARS-CoV-2 receptor via DFT, in-silico molecular docking, and QSAR

The Assessment of Anticancer and VEGFR-2 Inhibitory Activities of a New 1H-Indole Derivative: In Silico and In Vitro Approaches

Antispasmodic activity of novel 2,4-dichloroanilinium perchlorate hybrid material (I): X-ray crystallography, DFT studies, and molecular docking approach

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