Synthesis, antifungal activity and in silico ADMET  studies of benzyl alcohol derivatives

Ogala, Justina; Hassan, Yusuf; Samaila, Abdullahi; Bindawa, Murtala; Tok, Tuğba Taşkın

doi:10.26650/istanbuljpharm.2022.958484

Cited by 3 publications

(4 citation statements)

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“…However, in the case of 3nitrobenzaldehyde and 4-methoxybenzaldehyde, the corresponding alcohols were obtained by extracting the reaction mixture with chloroform and the solvent evaporated to furnish the appropriate alcohols. All compounds are known and their identities were confirmed by comparing their spectral data with those available in the literature [7,8,15,16].…”

Section: General Procedures For the Preparation Of Benzyl Alcohols 2a-ementioning

confidence: 93%

“…The antibacterial assay was conducted against the two bacterial species, Staphylococcus aureus and Shigella spp following the standard method reported in our earlier works [7,8].…”

Section: Antibacterial Assaymentioning

confidence: 99%

“…In continuation of our efforts on the exploration of simple molecules as potential antimicrobial agents [7,8], we attempted to investigate the impact of an ester functionality on the antibacterial activity of the benzyl alcohol derivatives studied earlier [7,8]. Our literature search revealed that no biological activity of these esters has been reported.…”

Section: Introductionmentioning

confidence: 99%

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Synthesis, Antibacterial Activity and Molecular Modelling of Benzyl Acetate Derivatives

UMAR,

HASSAN,

AHMED

et al. 2023

Erzincan Üniversitesi Fen Bilimleri Enstitüsü Dergisi

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Benzyl alcohol derivatives are known for their antibacterial efficacy. In this work five known benzyl acetate derivatives were synthesized by the acetylation of their corresponding benzyl alcohol derivatives and their structures confirmed using 1H, 13C NMR and FTIR spectroscopic techniques. The synthesized compounds were tested for antibacterial activity against Staphylococcus aureus and Shigella spp using disc diffusion method. Also the activity of amoxicillin disc (0.5 g/L ) was measured as a positive control. Furthermore, the drug-likeness as well as the interactions of the compounds against the active site of E. coli carbonic anhydrase which share >98% similarity to that of S. spp were studied using molecular modelling method. The antibacterial activity showed that all the five compounds 3a-e inhibited the two organisms at 100 µg/ml compared to the positive control. The largest inhibition zones of Staphylococcus aureus and Shigella spp were found to be 16.5 mm and 17.5 mm for compound 3d and 3e, respectively. Molecular modelling predicted the compounds to be water soluble, highly absorbed through GI tract, not Pgp substrates and not CYP3A4 inhibitors. Molecular docking studies showed that the compounds showed affinity to E. coli carbonic anhydrase active site, blocking access to the Zn2+ cofactor.

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Section: General Procedures For the Preparation Of Benzyl Alcohols 2a-ementioning

confidence: 93%

“…The antibacterial assay was conducted against the two bacterial species, Staphylococcus aureus and Shigella spp following the standard method reported in our earlier works [7,8].…”

Section: Antibacterial Assaymentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Synthesis, Antibacterial Activity and Molecular Modelling of Benzyl Acetate Derivatives

UMAR,

HASSAN,

AHMED

et al. 2023

Erzincan Üniversitesi Fen Bilimleri Enstitüsü Dergisi

Self Cite

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“…This work is licensed under the Creative Commons Attribution 4.0 International License Additionally, the inhibitor met Veber's requirement, which requires the presence of rotatable bonds and a polar surface area (TPSA) of 140, while E64 violated it. 42 . Further evidence that the prospective inhibitor will be a successful oral medication comes from the bioavailability score of 0.55 (Table 4).…”

Section: Admet Profilementioning

confidence: 99%

In silico Evaluation of the Inhibitory Potential of Cymbopogonol from Cymbopogon citratus Towards Falcipain-2 (FP2) Cysteine Protease of Plasmodium falciparum

2022

TJNPR

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Antimicrobial resistance is a major challenge militating against the health of people globally. Plasmodium falciparum has developed resistance to current drugs used in tackling malaria, and this has remarkably contributed to an increased mortality rate in Sub-Saharan Africa. The inhibitory potential of cymbopogonol against Falcipain-2 (FP2) of the Plasmodium falciparum parasite was evaluated and achieved using a computational approach in this study. SwissADME, ADMETLab, and PROTOX-II servers were used to evaluate cymbopogonol's absorption, distribution, metabolism, excretion, and toxicity (ADMET) properties in comparison to the other ligands. The test compound had a better docking score of -8.40 kcal/mol compared to the standard and co-crystallized ligand. The compound also had a hydrophobic interaction with LEU I:78, MET I:29, VAL I:44, VAL I:47, LEU I:25, and ARG I:43 present in the FP2 receptorbinding motif of the malaria parasite. The compound also possesses a favorable ADMET characteristics and demonstrated no tendency towards hERG inhibition, hepatotoxicity, carcinogenicity, mutagenicity, or drug-liver injury. Therefore, cymbopogonol may be used for experimental research and future medication development for the successful treatment of malaria.

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Detection of Biologically Active Compounds in Eriobotrya japonica L. Seeds Extract and Determination of Their Effectiveness Against Dermatophytes

Basheer Bahedh,

Yousif Mohammed

2023

Iran J Med Microbiol

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Synthesis, antifungal activity and in silico ADMET studies of benzyl alcohol derivatives

Cited by 3 publications

References 0 publications

Synthesis, Antibacterial Activity and Molecular Modelling of Benzyl Acetate Derivatives

Synthesis, Antibacterial Activity and Molecular Modelling of Benzyl Acetate Derivatives

In silico Evaluation of the Inhibitory Potential of Cymbopogonol from Cymbopogon citratus Towards Falcipain-2 (FP2) Cysteine Protease of Plasmodium falciparum

Detection of Biologically Active Compounds in Eriobotrya japonica L. Seeds Extract and Determination of Their Effectiveness Against Dermatophytes

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