Molecular properties and In silico bioactivity evaluation of (4-fluorophenyl)[5)-3-phen-(4-nitrophenyl yl-4,5-dihydro-1H-pyrazol-1-yl]methanone derivatives: DFT and molecular docking approaches

Omotayo, Ibrahim A.; Banjo, Semire; Emmanuel, Oladuji T.; Felix, Latona D.; Kolawole, Oyebamiji A.; Dele, Owonikoko A.; Olasegun, Abdulsalami I.; Dasola, Adeoye M.; Ayobami, Odunola O.

doi:10.1016/j.jtumed.2023.05.011

Journal of Taibah University Medical Sciences

2023

DOI: 10.1016/j.jtumed.2023.05.011

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Molecular properties and In silico bioactivity evaluation of (4-fluorophenyl)[5)-3-phen-(4-nitrophenyl yl-4,5-dihydro-1H-pyrazol-1-yl]methanone derivatives: DFT and molecular docking approaches

Ibrahim A. Omotayo,

Semire Banjo,

Oladuji T. Emmanuel

et al.

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Cited by 3 publications

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In silico analysis on binding action of beta-lactam drugs against TEM and SHV class A beta-lactamases from Klebsiella pneumoniae

Akinola,

Oyebamiji,

Oke

et al. 2024

Discov Appl Sci

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One of the leading Gram-negative bacteria that causes nosocomial illnesses such as pneumonia, urinary tract infections, meningitis, etc. is Klebsiella pneumoniae. Conventionally, K. pneumoniae infections are treated with beta-lactam (β-lactam) based antibiotics like penicillin; however, these treatments are becoming less and less successful as the bacterium generates various kinds of beta-lactamases (β-lactamases) to inactivate the medicines. In the present study, whole genome sequencing was used to obtain class A β-lactamase from an isolate that showed antibiotic resistance using the disk diffusion method. Class A β-lactamase, TEM and SHV obtained from the isolate were used for docking. We downloaded the structure of two enzymes (amino acids) (TEM and SHV background) from Protein DataBank (PDB) with PDB IDs: 1n9b and 2zd8. The structures of the β-lactams antibiotics (ceftazidime, cefepime, Amoxicillin clavulanic acid, and meropenem) were drawn using Chemsketch. The interactions of the inhibitors with several β-lactams antibiotics were studied after docking using Autodock software. The docking results showed that of all the five drugs docked with the enzymes (inhibitors), cefepime excelled in terms of ability to bind well against both the TEM and SHV enzymes. This was shown with the binding affinity against 1n9b and 2zd8 being − 8.23996162 and − 8.5358305 respectively, as such making it the best β-lactam antibiotic against TEM and SHV of all the five drugs.

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In silico analysis on binding action of beta-lactam drugs against TEM and SHV class A beta-lactamases from Klebsiella pneumoniae

Akinola,

Oyebamiji,

Oke

et al. 2024

Discov Appl Sci

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Dataset on substituents effect on biological activities of linear RGD-containing peptides as potential anti-angiotensin converting enzyme

Oyebamiji,

Akintelu,

Akintayo

et al. 2023

Data in Brief

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Insilico evaluation on potential Mt-Sp1/matriptase inhibitors data: DFT and molecular modelling approaches

Oyebamiji,

Akintelu,

Adekunle

et al. 2024

Data in Brief

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Molecular properties and In silico bioactivity evaluation of (4-fluorophenyl)[5)-3-phen-(4-nitrophenyl yl-4,5-dihydro-1H-pyrazol-1-yl]methanone derivatives: DFT and molecular docking approaches

Cited by 3 publications

References 79 publications

In silico analysis on binding action of beta-lactam drugs against TEM and SHV class A beta-lactamases from Klebsiella pneumoniae

In silico analysis on binding action of beta-lactam drugs against TEM and SHV class A beta-lactamases from Klebsiella pneumoniae

Dataset on substituents effect on biological activities of linear RGD-containing peptides as potential anti-angiotensin converting enzyme

Insilico evaluation on potential Mt-Sp1/matriptase inhibitors data: DFT and molecular modelling approaches

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