Synthesizes, characterization, molecular modelling studies and bioactivity of a novel bicyclic compound of δ-lactam with oxazepine ring containing-sulphur substitute using an economic method DOI Creative Commons

Rasim Farraj Muslim,

Manaf A. Guma,

May F. Abedulrahman

et al.

Research Square (Research Square), Journal Year: 2023, Volume and Issue: unknown

Published: May 25, 2023

Abstract Penicillin resistance is a commonly present and controversial matter due to the misuses by people for various reasons. However, little studies have been examined bioactivity of 5 6 membered rings. In this study, we aimed synthesize new compound contain 5- ring following short low cost method combined it with oxazepine via Schiff bases produce bicyclic molecule (Lactozepine). vitro examinations were implemented assess prepared such as anti-bacterial, anti-fungal anti-oxidant which has shown wide zone inhibition lactozepine against Streptococcus pneumoniae but no was Kelbesilla Staphylococcus aureus except at high concentration similar result assessment. Furthermore, showed worthy activity free radical formation. The molecular modelling docking assessment availability bind bacterial proteins inhibit their growth lowest energy greatest strong binding affinity PDB crystal structures 1VQQ, 2WAE, 1PYY 1IYS between − 6.5 7.9 kcal/mol. Moreover, MD dynamic simulation that RMSF (root mean square fluctuation) assessed protein's amino acids remained consistent tightly bound in state. novel having δ-lactam rings attached are hopeful vivo future.

Language: Английский

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

Aniekan E. Owen,

Chioma M. Chima,

Iqrar Ahmad

et al.

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

Citations

15
Quantum chemical and MD investigations on molecular structure, vibrational (FT-IR and FT-Raman), electronic, thermal, topological, molecular docking analysis of 1-carboxy-4-ethoxybenzene DOI Creative Commons

C.P. Devipriya,

S. Deepa,

J. Udayaseelan

et al.

Chemical Physics Impact, Journal Year: 2024, Volume and Issue: 8, P. 100495 - 100495

Published: Jan. 26, 2024

The current study focuses on the combined experimental and theoretical FT-IR FT-Raman spectra of 1-carboxy-4-ethoxybenzene (1C4EB), to obtain vibrational frequencies optimal geometrical parameters by HF DFT. For 1C4EB, kind intramolecular interactions their stabilization were performed Natural Bond Orbital analysis. Nonlinear optical p properties conclusive evidence for ICT also analyzed. electronic energies absorption in different mediums determined. Furthermore, Mulliken charges distribution, molecular electrostatic potential maps, condensed Fukui function thermodynamic calculated. topological IRI analyzed with Multiwfn program. In docking, target proteins 4ULE 2EEP used investigate sugar phosphatase Prolyl aminopeptidase inhibitor properties. least binding energy -6.7 kcal/mol is observed selected protein 4ULE. dynamics complex between – ligand, free calculated Poisson-Boltzmann surface area method.

Language: Английский

Citations

5
Crystal structural characterization, molecular docking and ADMET analysis of new Cu(II) Schiff base complexes: Antiviral properties against SARS-CoV-2 and HPV DOI
Mahdi Behzad, Liana Ghasemi, Alireza Abbasi

et al.

Polyhedron, Journal Year: 2025, Volume and Issue: unknown, P. 117549 - 117549

Published: April 1, 2025

Language: Английский

Citations

0
Synthesis, Spectroscopic Characterization, DFT Analysis and Molecular Docking of Mn(II), Co(II) and Ni(II) complexes of Hydrazone Derived from 5-chloroisatin and 2,4-dinitrophenylhydrazine DOI
Felicite Majoumo‐Mbe,

Jean Hubert Nono,

Neba Abongwa Sangbong

et al.

Journal of Organometallic Chemistry, Journal Year: 2024, Volume and Issue: 1013, P. 123184 - 123184

Published: May 17, 2024

Language: Английский

Citations

3
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 DOI Creative Commons

Raïssa Carelle Dzukoug,

Angélique Nicolas Messi,

Rostanie Dongmo Zeukang

et al.

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

Published: Feb. 24, 2025

Language: Английский

Citations

0
Polypyridyl Coordinated Re(I) complexes for human tenascin-C (TNC) as an Antibreast Cancer Agent: An Intuition from Molecular Modeling and Simulations DOI
Lehlohonolo Moherane, Hitler Louis,

Ernest E. Ekereke

et al.

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

Citations

9
Chrysin based pyrimidine-piperazine hybrids: design, synthesis, in vitro antimicrobial and in silico E. coli topoisomerase II DNA gyrase efficacy DOI
Kajalben B. Patel, Dhanji P. Rajani, Iqrar Ahmad

et al.

Molecular Diversity, Journal Year: 2023, Volume and Issue: 28(3), P. 1377 - 1392

Published: June 15, 2023

Language: Английский

Citations

9
Natural Andrographolide Isolated from Andrographis paniculata as Potent Epileptic Agent: Spectroscopy, Molecular Structure, and Molecular Docking Investigation DOI

Aniekan E. Owen,

Hitler Louis, Emmanuel U. Ejiofor

et al.

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

Published: April 8, 2023

Language: Английский

Citations

8
Insights into in-vitro studies and molecular modelling of the antimicrobial efficiency of 4-chlorobenzaldehyde and 4-methoxybenzaldehyde derivatives DOI

Mashood Ahamed Fazul Mohamed,

Innocent Benjamin,

Gideon A. Okon

et al.

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

Citations

8
Identification of potential edible spices as EGFR and EGFR mutant T790M/L858R inhibitors by structure-based virtual screening and molecular dynamics DOI
Iqrar Ahmad, Bimal Debnath,

Saikat Kar

et al.

Journal of Biomolecular Structure and Dynamics, Journal Year: 2023, Volume and Issue: 42(5), P. 2464 - 2481

Published: June 22, 2023

Epidermal growth factor receptor (EGFR) tyrosine kinases are overexpressed in several human cancers and could serve as a promising anti-cancer drug target. With this view, the main aim of present study was to identify spices having potential inhibit EGFR kinase. The structure-based virtual screening spice database consisting 1439 compounds with kinase (PDB ID: 3W32) carried out using Glide. Top scored 18 hits (XP Glide Score ≥ −10.0 kcal/mol) further docked three T790M/L858R mutants AutodockVina, followed by ADME filtration. best were refined Molecular Dynamics (MD) simulation MM-GBSA-based binding energy calculation. overall docking results selected both quite satisfactory showed strong compared coligands. Detailed MD analysis CL_07, AC_11 AS_49 also stability protein-ligand complexes. Moreover, drug-like, MM-GBSA free CL_07 established be far better. found similar known inhibitor Gefitinib. Most available Allium cepa, Curcuma longa sativum, respectively. Therefore, these used therapeutic candidate against cancer caused overexpression after validation observations in-vitro experiments. Further extensive work is needed improve scaffolds AC_11, AC_17, drugs.Communicated Ramaswamy H. Sarma

Language: Английский

Citations

7