Exploring the structure and dynamics of a fluorescent schiff base (1E,1′E)-1,1′-(1,4-phenylene) bis(N-(4-chlorophenyl) methamine: Synthesis, spectroscopic analysis, thermal, electronic and crystallographic study with biological applications

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1312, P. 138546 - 138546

Published: May 4, 2024

Language: Английский

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Elucidating the antibacterial efficacy of thiadiazol derivative against carbapenem-resistant Klebsiella pneumoniae and Pseudomonas aeruginosa: An in-silico perspective

Chemical Physics Impact, Journal Year: 2024, Volume and Issue: 8, P. 100466 - 100466

Published: Jan. 14, 2024

The sobering reality is that numerous infectious diseases can no longer be effectively treated with antibiotics, necessitating immediate attention and action. Therefore, this study explores a thiadiazol derivative for the purpose of elucidating its antibacterial efficacy against carbapenem-resistant Klebsiella pneumonia Pseudomonas aeruginosa. Prior to examination, compound (DOP) under was structurally electronically investigated utilizing density functional theory (DFT) at ωB97XD/6–311++G (d, p) level theory. Interestingly, comprehensive investigation encompassed spectral analyses including FT-IR, UV-excitation all studied in different solvents DMSO, water, methanol. Results frontier molecular orbital (FMO) analysis, DOP_gas showcased lowest energy gap 3.943 eV, implying heightened reactivity. Substantially, results from pharmacokinetic studies illuminated facets distribution, metabolism, toxicity. Thus, registering possess incredible drug-like properties suggesting detriments terms treatment. Notwithstanding, resounding docking presented DOP exhibited notable binding affinities formed strong conventional hydrogen bonds specific residues, indicating robust interactions. Particularly, DOP_6V78 DOP_4WEJ displayed highest -11.0 kcal/mol 10.1 aeruginosa, respectively. These findings underscore potential therapeutic Carbapenem-resistant strains, favorable attributes comparison drugs affinity interaction strength.

Language: Английский

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Synthesis, antimicrobial, DFT, and in silico pharmacokinetic profiling of nitroaldol quinoline derivatives: A comprehensive exploration for designing potential oral antibacterial agents targeting DNA-gyrase

Journal of Molecular Structure, Journal Year: 2023, Volume and Issue: 1300, P. 137293 - 137293

Published: Dec. 9, 2023

Language: Английский

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Tech Business Analytics in Quaternary Industry Sector

International Journal of Case Studies in Business IT and Education, Journal Year: 2024, Volume and Issue: unknown, P. 69 - 159

Published: April 19, 2024

Purpose: The knowledge-based segment of the economy is referred to as "quaternary sector," which comprises businesses like information technology, telecommunications, research and development, other professional services. Businesses in this industry may find that technology-driven business analytics greatly aids helping them make data-driven decisions, optimize workflows, enhance overall performance. Utilizing technology analyse can significantly improve market trends, consumer behaviour, an organization's operational Through analysis data, companies more informed decisions support expansion competitiveness. Analytics tools assist identifying inefficiencies their processes operations so they changes reduce expenses, boost output, ultimately revenue. Customer loyalty satisfaction rise a result this. Information regarding emerging technologies integration with data science prediction trends could present chances for growth innovation. Methodology: There are particular potential challenges Quaternary sector because its emphasis on activities, innovation, cutting-edge technology. Here, we methodical strategy using industry, allowing obtain useful long-term planning calculations. This approach gives framework utilizing analytics. helps competitive advantages increasingly environment by access important insights spur Findings/Result: study looks at how digital have been used control from birth present. Originality/Value: An explanation tech differs traditional within industry. It also includes general design be technical purposes, it examines thirty recently submitted recommendations related Tech Business industries. Paper Type: Exploratory research.

Language: Английский

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Medicinal plants and trees: methods of extraction and isolation of bioactive compounds with emphasis on some selected African medicinal plants

Elsevier eBooks, Journal Year: 2025, Volume and Issue: unknown, P. 233 - 253

Published: Jan. 1, 2025

Language: Английский

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Endophytic bacteria of Gracilaria edulis in combating human bacterial pathogens by PPDHMP – A crude to single molecule product development approach

Microbial Pathogenesis, Journal Year: 2025, Volume and Issue: unknown, P. 107431 - 107431

Published: Feb. 1, 2025

Language: Английский

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Advanced synthesis and multifaceted characterization of a 4,4-diaminodiphenylmethane-melamine-formaldehyde terpolymer: anti-corrosion performance and antimicrobial potential in 1 M hydrochloric acid

RSC Advances, Journal Year: 2025, Volume and Issue: 15(14), P. 11098 - 11114

Published: Jan. 1, 2025

Herein, a 4,4-diaminodiphenylmethane-melamine-formaldehyde (DMF) terpolymer was synthesized and characterized to investigate its anti-corrosion properties for mild steel in 1 M hydrochloric acid electrolyte.

Language: Английский

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Molecular structure properties, quantum computational, electronic, charge analyses and biological (drug-likeness and docking) studies on anti-inflammatory drug molecule of Balsalazide

Chemical Physics Impact, Journal Year: 2023, Volume and Issue: 8, P. 100449 - 100449

Published: Dec. 27, 2023

(E)–5-([4-(2–carboxyethylcarbamoyl) phenyl] diazenyl)-2-hydroxybenzoic acid (Balsalazide) was scrutinized theoretically using quantum computational calculation. FT-IR, UV-vis., and optimized structure data were collected utilizing the DFT approach with B3LYP functional 6-311++G(d,p) basis set. The wave number computations improved molecular geometry carried out in gas phase. Utilizing VEDA analysis, potential energy distribution analysis PED of title chemical out. Additionally, experiments on reactivity electrostatic (MEP) Researchers employed electron localization function (ELF) to demonstrate delocalization molecule. Topological Mulliken charge investigations other subjects. Intermolecular transfer interpreted natural bond orbital (NBO). RDG used concentration as a basis. To clarify how electronics-based transmissions UV-vis spectral range several solvents (Gas, Water, DMSO, Ethanol, Acetone) determined, also employed. Maximum wavelength (λ) absorbance band-gap estimates for balsalazide calculated different solvents. electrophilicity index is explain bioactivity, while docking show ligand interacts protein. Through docking, Transcription classified proteins 2Q1V 4ME0 are examined. drug-likeness molecule revealed its nature.

Language: Английский

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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

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

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Elucidating the structural basis for the enhanced antifungal activity of amide derivative against Candida albicans: a comprehensive computational investigation

In Silico Pharmacology, Journal Year: 2024, Volume and Issue: 12(1)

Published: May 30, 2024

Language: Английский

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