Unraveling the crystal structure, stability and drug likeness of 1,3,4-oxadiazole derivatives against Myelofibrosis: a combined experimental and computational investigation

Journal of Biomolecular Structure and Dynamics, Journal Year: 2024, Volume and Issue: unknown, P. 1 - 15

Published: March 31, 2024

Herein, we report the synthesis and characterization of novel 1,3,4-oxadiazole derivatives, 2-methoxybenzyl 5-(4-chlorophenyl)-1,3,4-oxadiazole-2-carboxylate (C1) 5-(2-chlorophenyl)-1,3,4-oxadiazole-2-carboxylate (C2), methoxybenzyl 5-(3-chlorophenyl)-1,3,4-oxadiazole-2-carboxylate (C3) obtained through desulfurative cyclization reaction. The compound C2 was crystallized, its crystal structure elucidated using single-crystal X-ray diffraction technique. Hirshfeld surface analysis carried out to analyze, visualize globally appreciate weak interactions involved in packing. These analyses were complemented by Quantum Theory Atoms In Molecules (QTAIM) Reduced Density Gradient (RDG), which allowed us decipher nature types attractive forces that contribute maintain titled compound. Moreover, ADME profile predicted assess drug likeness. Finally, silico studies performed explore binding affinity compounds (C1–3) against Myelofibrosis molecular docking dynamic simulations.

Language: Английский

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Profiling the structural determinants of pyrrolidine derivative as gelatinases (MMP-2 and MMP-9) inhibitors using in silico approaches

Computational Biology and Chemistry, Journal Year: 2023, Volume and Issue: 104, P. 107855 - 107855

Published: March 26, 2023

Language: Английский

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Synthesis, spectroscopic (IR and NMR), HOMO-LUMO, NLO, molecular docking and ADME study of (E)-2-(2-((5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)methylene)hydrazineyl)-4-(4-nitrophenyl)thiazole

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1305, P. 137745 - 137745

Published: Feb. 10, 2024

Language: Английский

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Spectroscopic characterization, polar solvation effects, DFT studies, and the antiviral inhibitory potency of a novel terpolymer based on p-Phenylenediamine – Guanidine – Formaldehyde (PGF) ligand

Journal of Molecular Structure, Journal Year: 2023, Volume and Issue: 1292, P. 136049 - 136049

Published: June 27, 2023

Language: Английский

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Antibacterial Potential of Trihydroxycyclohexa-2,4-Diene-1-Carboxylic Acid: Insight from DFT, Molecular Docking, and Molecular Dynamic Simulation

Polycyclic aromatic compounds, Journal Year: 2023, Volume and Issue: unknown, P. 1 - 24

Published: May 22, 2023

In this study, (z)-5-((3-(2,3-dihydroxyphenyl) acryloyl) oxy)- 1,3,4-trihydroxycyclohexa-2,4-diene-1-carboxylic acid (chlorogenic acid) was isolated and characterized using UV-Visible, 1H NMR 13C NMR, FT-IR, along with detailed investigation density functional theory (DFT), in-silico molecular docking, dynamics (MD) simulation. Results from DFT calculation indicates that the titled compound is very stable energy gap of 3.7–7.8 for variable functionals, similarly, structural parameters show close agreement X-ray data bond lengths angles. The FT-IR spectrum results revealed stretching vibration O–H (3366 cm−1), C=O (1689 C–H (1636, 1606, 1522, 1442 C–O (1192 1122 cm−1). drug-likeness analyses ADME studies showed ability good oral behavior investigated as it obeys Lipinski, Ghose, Veber Egan rules. Hepatotoxic immunotoxic activities were indicated toxicity/toxicological endpoints studied compound. docking a binding affinity −8.30 9.5 kcal/mol compound, which higher than standard drug. From dynamic simulation results, chlorogenic-2H14 (complex B) variations in RMSD values less 3Å, indicating protein structure underwent minor conformational changes throughout Chlorogenic-protein complexes had average RGyr 3.704 − 4.907Å, compaction during Therefore, can be said has potential to effective an agent cholera management, obtained platform further in-vitro, vivo clinical trials.

Language: Английский

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Molecular Docking, Molecular Dynamics, pkCSM Drug‐Likeness Profiles, Toxicity, and DFT Study of the Antioxidant and Anticancer Activities of Three Flavonoid Derivatives

ChemistrySelect, Journal Year: 2024, Volume and Issue: 9(40)

Published: Oct. 1, 2024

Abstract This work presents a theoretical study of the antioxidant and anticancer properties three flavonoid derivatives Isoquercitin, Ophioglonol, Quercetin. DFT calculations were performed to analyze their electronic properties, providing insights into reactivity mechanism action. Molecular docking molecular dynamics simulations conducted examine stability behavior protein‐ligand complexes, detailed interactions at atomic level. Additionally, some physicochemical pharmacokinetic predictions examined by using several web servers. Quercetin isoquercetin show therapeutic with MESP plots revealing interaction regions SOD hAPN targets. However, raises concerns related AMES toxicity hERG inhibition. The results MD provide guidance for developing effective inhibitors treat cancer, but further experimental validation is needed optimize efficacy. MM/GBSA that Ophioglonol has strongest binding affinity protein, driven many interactions. Actionon also demonstrates strong binding, while Isoquercitin have moderate weaker affinities. PCA revealed distinct conformational changes in protein upon ligand, highlighting specific flexibility, which could be crucial understanding mechanisms potential effects.

Language: Английский

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Two new aggreceride derivatives and other chemical constituents from the stems of Tarenna conferta Benth and their potential antileishmanial activity against Leishmania donovani promastigotes: Insight from molecular docking analysis

Biochemical Systematics and Ecology, Journal Year: 2025, Volume and Issue: 121, P. 104990 - 104990

Published: Feb. 24, 2025

Language: Английский

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Polypyridyl Coordinated Re(I) complexes for human tenascin-C (TNC) as an Antibreast Cancer Agent: An Intuition from Molecular Modeling and Simulations

Polycyclic aromatic compounds, Journal Year: 2023, Volume and Issue: 44(2), P. 1221 - 1237

Published: March 20, 2023

Breast cancer continues to be the biggest cause of mortality for women worldwide, taking lives millions each year. As a result, scientists are now exploring possibility metal-based complexes as anticancer therapies. Notwithstanding, polypyridyl coordinated Re(I) have demonstrated tremendous promise cancer-fighting medications. Therefore, intent this research is investigate theoretically spectral properties, compute density functional theory (DFT), and simulate molecular docking containing functionalized 2,2′-bipyridine N,N′-donor bidentate ligands: 5,5′-DiMBpy in (1a), 4,4′-DiMBpy (2a), 4,4′-DiMoxBp (3a) therapy application. Intriguingly, complex Re(2a) achieved greatest MolDock score H-bond energy following interactions with target receptors utilized, followed by Re(1a) Re(3), respectively. Thus elucidating studied compounds efficient mitigation breast cancer.

Language: Английский

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Natural Andrographolide Isolated from Andrographis paniculata as Potent Epileptic Agent: Spectroscopy, Molecular Structure, and Molecular Docking Investigation

Chemistry Africa, Journal Year: 2023, Volume and Issue: 6(5), P. 2445 - 2461

Published: April 8, 2023

Language: Английский

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Insights into in-vitro studies and molecular modelling of the antimicrobial efficiency of 4-chlorobenzaldehyde and 4-methoxybenzaldehyde derivatives

Journal of Biomolecular Structure and Dynamics, Journal Year: 2023, Volume and Issue: 42(12), P. 6042 - 6064

Published: July 28, 2023

Owing to the significant gap in knowledge and understanding of mechanisms antimicrobial action development resistance, optimization therapies therefore becomes a necessity. It is on this note, that study seeks both experimentally theoretically investigate efficiency two synthesized compounds namely; 1-((4-methoxyphenyl) (morpholino)methyl)thiourea (MR1) diethyl 4-(4-chlorophenyl)-2,6-diphenyl-1,4-dihydropyridine-3,5-dicarboxylate (HRC). Utilizing density functional theory (DFT), were optimized at ωB97XD/6-31++G(2d, 2p) level theory. This provided clear explanation for their distinct reactivity stability potentials. More so, natural bond orbital (NBO) analysis confirmed strong intra intermolecular interactions, which agreed with calculated parameters states (DOS). Upon assessing efficacy compounds, it was found they exhibited lower activity against Enterobacter A. niger, but considerable Moraxella. In contrast, showed higher B. subtilis Trichophyton, indicating are more effective gram-positive bacteria than gram-negative ones. Hence, can be asserted have superior antifungal antibacterial activity. A fascinating aspect data show interactions incredibly insightful, totally correlating simulations molecular docking dynamics. Therefore, alignment between experimental findings computational strengthens validity study's conclusions, emphasizing significance context optimizing therapies.Communicated by Ramaswamy H. Sarma

Language: Английский

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