Polar solvation molecular dynamics, quantum reactivity (ELF, HOMO–LUMO, NBO) studies, spectroscopy (FT-IR, UV), and the antibiotic potential of carbazide derivative via in-silico molecular docking DOI

Nagoor Mujafarkani,

Eze A. Adindu, Obinna C. Godfrey

et al.

Zeitschrift für Physikalische Chemie, Journal Year: 2024, Volume and Issue: 238(6), P. 1061 - 1088

Published: Feb. 14, 2024

Abstract Recently, the treatment of bacterial infection has been very worrisome as a decline in antibiotic sensitivity is hitting majority world population. Among many infection’s causing agents, Enterococcus species and Mycoplasma pneumonia are highly threatening because their resistance to powerful antibiotics such vancomycin, erythromycin, azithromycin. Herein, effect polar (DMSO, EtOH, MeOH, H 2 O) solvation on quantum chemical parameters, molecular structure, spectroscopy, antimicrobial potential p -phenylenediamine-thiosemicarbazide-formaldehyde (PTSF) terpolymer presented within framework density functional theory (DFT), dynamics, docking approach. ethanol was keenly observed with most insightful properties across all analyses specifically by its high energy gap (4.6344 eV) which accounted for stability compound. The revealed binding affinities PSTF respect best modes −4.6 kcal/mol LYS 288 bond distance 2.82 Å 5V2M −5.1 ASN 770 at 2.27 Å, GLU 767 2.61 ARG 777 3.69 775 2.57 ALA 763 2.86 6rj1. From result obtained, studied compound higher affinity active site 6RJ1 than that 5V2M. This suggests greater efficacy inhibiting growth M. pneumoniae vancomycin resistant faecalis . Hence, further vitro vivo studies should delve into more exploration reported ligand.

Language: Английский

Advances on carbon nanomaterials and their applications in medical diagnosis and drug delivery DOI
Gokul Paramasivam, Vishnu Vardhan Palem,

Simi Meenakshy

et al.

Colloids and Surfaces B Biointerfaces, Journal Year: 2024, Volume and Issue: 241, P. 114032 - 114032

Published: June 13, 2024

Language: Английский

Citations

30
Exploring the optoelectronic properties of Flavylium cations as acceptors in organic solar Cells: DFT/TD-DFT investigations DOI
Sina Pourebrahimi, Majid Pirooz

Solar Energy, Journal Year: 2024, Volume and Issue: 275, P. 112617 - 112617

Published: May 15, 2024

Language: Английский

Citations

13
Surface modification of transition metals (TM: Mn, Fe, Co) decorated Pt-doped carbon quantum dots (Pt@CQDs) nanostructure as nonenzymatic sensors for nitrotyrosine (a biomarker for Alzheimer): Perspective from density functional theory DOI
Innocent Benjamin, Bassey O. Ekpong, Hewa Y. Abdullah

et al.

Materials Science in Semiconductor Processing, Journal Year: 2024, Volume and Issue: 174, P. 108245 - 108245

Published: Feb. 20, 2024

Language: Английский

Citations

8
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
Antimicrobial activity of guanidine-based terpolymers: Synthesis, Spectroscopy (FT-IR, 1H, and 13C NMR), Quantum chemical investigation, and molecular docking DOI

N. Mujafarkani,

Daniel C. Agurokpon, Rania A. Hussien

et al.

Journal of Molecular Structure, Journal Year: 2023, Volume and Issue: 1298, P. 137005 - 137005

Published: Nov. 4, 2023

Language: Английский

Citations

12
The molecular structure, vibrational spectra, solvation effect, non-covalent interactions investigations of psilocin DOI
Utkirjon Holikulov, Аleksandr S. Kazachenko, Noureddine Issaoui

et al.

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy, Journal Year: 2024, Volume and Issue: 320, P. 124600 - 124600

Published: June 5, 2024

Language: Английский

Citations

4
Theoretical insights into the interaction of 6-Thioguanine anticancer drug with β-Cyclodextrin as a pharmaceutical Nanocarrier via density functional theory DOI Creative Commons
Sulaiman Shams, Masoumeh Shahi, Fatemeh Azarakhshi

et al.

Results in Chemistry, Journal Year: 2025, Volume and Issue: unknown, P. 102159 - 102159

Published: Feb. 1, 2025

Language: Английский

Citations

0
“2‐Hydroxy‐N‐Methyl‐Phenylquinolin‐3‐Amine” and “Synthesis, FT‐IR VEDA, DFT Quantum Reactivity, Molecular Interactions, Molecular Docking against Leukemia Virus, and ADME/Tox Investigation” DOI

Maniyan Vijayarathinam,

Alagesan Kannan,

Pachaimuthu Akilan

et al.

ChemistrySelect, Journal Year: 2025, Volume and Issue: 10(12)

Published: March 1, 2025

Abstract A greener, efficient approach has been developed to synthesize the biologically active 2‐hydroxyphenyl quinoline. The structure is confirmed through detailed spectral analyzes, including FT‐IR, ¹H‐NMR, ¹ 3 C‐NMR, and GC‐MS techniques. Structural validation further performed by comparing experimental data with theoretical results obtained Vibrational Energy Distribution Analysis (VEDA) software, which facilitates PEDbased on FT‐IR wavenumbers. DFT calculations optimize structural parameters analyze frontier molecular orbitals (FMOs). Topological electrostatic potential surface (MEPS) mapping, Mulliken atomic charge analysis, while reduced density gradient (RDG) analysis identifies van der Waals interactions. Additional electron localization function (ELF) localized orbital locator (LOL), highlighting NLO properties, B3LYP/6–31G(d,p)/Lanl2DZ of NMR chemical shifts for both free interacting structures proved highly promising in assisting experimentalists identification. Molecular docking studies of‐ demonstrate its mechanism action as a inhibitor Moloney murine leukemia virus cancer protease (PDB ID: 1MN8). compound exhibits strong binding affinity ligand‐receptor complex. Furthermore, ADME‐Tox descriptors are analyzed compared FDA‐approved phenylquinoline drugs, Mitapivat Olutasidenib, showing favorable pharmacokinetic properties. These findings suggest compound's candidate developing therapeutic agents.

Language: Английский

Citations

0
Exploring the adsorption properties of PTFE-decorated and metal doped covalent organic frameworks for environmental cleanup: A computational outlook DOI
Bassey E. Inah,

N. Favour Azogor,

Hannah Tom Akpan

et al.

Computational and Theoretical Chemistry, Journal Year: 2025, Volume and Issue: unknown, P. 115202 - 115202

Published: March 1, 2025

Language: Английский

Citations

0
Molecular docking, QSAR, and ADME studies of some pyrrolo[1, 2-a] benzimidazole-based quinones as novel topoisomerase 2 beta (TOP2β) inhibitors DOI Creative Commons
Rahul D. Jawarkar,

Anam.N. Khan,

Dhanashri R. Bhagat

et al.

Chemical Physics Impact, Journal Year: 2024, Volume and Issue: 8, P. 100479 - 100479

Published: Jan. 27, 2024

In recent years, selective topoisomerase II inhibitors have drawn interest in the development of novel antitumor compounds to an extraordinary degree. As potent inhibitors, pyrrolo[1, 2-a]-benzimidazole quinones with a 6-aziridinyl group (PBIs) and 6-acetamido (APBIs) been developed. Quantitative structure-activity relationships (QSAR) analysis comprises multivariate GA-MLR (Genetic Algorithm-Multilinear Regression) model adequate statistical performance (R2: 0.92, Q2LMO: 0.86, etc.). QSAR (Quantitative Structure Activity Relationships) modelling, Py Descriptors were cast off envisage anticancer potential for set Pyrrolo [1, having (APBIs). The docking results 12 scaffolds revealed that namely 6 (binding affinity -8.225 kcal/mol), 1 -7.8466 5 -7.8814 23 -7.8101 kcal/mol) found possess highest binding receptor. Furthermore, A post-authorization safety study prediction (PASS) discovered may act as inhibitors. Finally, ADME investigation reveals compound 33 6, 5, 1, lead-like candidate cancer treatment.

Language: Английский

Citations

3