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

Comparative computational analysis of orthoconic antiferroelectric liquid crystals: DFT analysis DOI

Bharti Garg,

Mohammad Shariq,

Hussain J. Alathlawi

et al.

Journal of Molecular Modeling, Journal Year: 2024, Volume and Issue: 30(10)

Published: Sept. 9, 2024

Language: Английский

Citations

2
Deciphering non-covalent binding mechanism of olive biophenolic secoiridoids interaction with β-lactoglobulin: multi-spectroscopies, thermodynamics, molecular docking, and molecular dynamics simulation DOI
Pujun Xie, Xiang Wang, Yejun Deng

et al.

Food Hydrocolloids, Journal Year: 2024, Volume and Issue: unknown, P. 110897 - 110897

Published: Nov. 1, 2024

Language: Английский

Citations

2
Geometry optimization, impact of solvation on the spectral (FT-IR, UV, NMR) analysis, Quantum chemical parameters, and the bioactivity of feruloyltyramine as a potential anti-Lassa virus agent via molecular docking DOI Creative Commons

Antai E. Eyo,

Gulack A. Obadiah,

Innocent Benjamin

et al.

Chemical Physics Impact, Journal Year: 2023, Volume and Issue: 7, P. 100338 - 100338

Published: Oct. 11, 2023

The unrelenting menace of the Lassa virus, characterized by its high mortality rate and potential for global dissemination, underscores an urgent call comprehensive eradication to safeguard public health. In light this, this research embarked on extensive investigation trans-N-feruloyltyramine (FLTM), a compound derived from Cissampelos pareira. This study encompassed thorough examination structural characteristics, utilizing spectroscopic analyses including FT-IR, UV, NMR, with aim elucidating electronic, structural, biological properties. Seamlessly integrating experimental theoretical approaches at DFT/B3LYP/def2SVP level theory in FLTM_dmso, FLTM_gas, FLTM_H2O, FLTM_MeOH solvation. Moreover, solvation dynamic simulation highlighted FLTM's heightened total energy enhanced solubility across dimethyl sulfoxide (DMSO), water (H2O), methanol (MeOH) phases, signifying efficient distribution target sites emphasizing as drug candidate. Conversely, FLTM_gas exhibited lower energy. Electronic properties further elucidated reactivity kinetic stability, FLTM_DMSO displaying lowest gap among solvents corresponding values 1.4168, 4.2159, 4.2175, 4.2749 eV. These findings mirrored compound's higher stability compared FLTM_MeOH, aligning principles chemical hardness softness. Results molecular docking introduced FLTM fever treatment candidate, surpassing Ribavirin binding affinities virus receptors. energies -6.5 kcal/mol, -7.2 -8.2 kcal/mol 7UOT, 3MX5, 3MX2, respectively, establishing interactions crucial amino acid residues. strongly advocate efficacy, meriting vitro vivo investigations clinical validation.

Language: Английский

Citations

6
Exploration of semi-carbazone derivatives as promising agents against cholera: Insights from spectroscopic analysis, reactivity studies (ELF, HOMO-LUMO, NBO), solvation effects, and molecular docking investigations DOI Creative Commons

Aniekan E. Owen,

Isaac A. Anyambula,

Chioma U. Benson

et al.

Chemical Physics Impact, Journal Year: 2023, Volume and Issue: 8, P. 100438 - 100438

Published: Dec. 21, 2023

This study is aimed at evaluating the impact of solvation on structural, spectroscopy (UV, NMR, FT-IR), reactivity, bonding interactions, and drug potential Pyridine 4-Carbaldehyde Semi-carbazone (PCS) against disease (cholera) causing protein in Gram-negative bacterium; Vibrio cholerae. Notably, was carried out using both experimental theoretical calculations based density functional theory (DFT) GD3B/B3LYP/6-311G++(2D,2P) level along with molecular docking. Results from UV- spectrum showed very fair absorption levels across different solvents used, peaks 463nm, 467nm, 470nm 468nm for PCS_DMSO, PCS_ETOH, PCS_H2O PCS_MEOH respectively. The reveals discrepancies between 1H NMR shifts. However, 13C shifts show minute differences. RDG analysis steric repulsions pyridine ring. Whereas, investigation electronic properties reveal that decreasing order PCS_DMSO (3.668eV) > (3.206eV) (3.202eV) PCS_ETOH (0.312eV). results docking PCS had binding affinities -5.0 Kcal/mol 7P3R -5.4 1XTC which happen to be much lesser than -10.2 formed erythromycin 7P3R. a non-feasible interactions biding affinity 18.0 Kcal/mol. MD simulation PCS-MEOH higher energy value PCS-DMSO, PCS-ETOH, PCS-H2, indicating it can interact other substances more effectively, disperse quickly. These various studied objectives, however, suggest lead compound tackling incidence, distribution prevalence cholera.

Language: Английский

Citations

5
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

Citations

1