Carbazole derivatives as promising competitive and allosteric inhibitors of human serotonin transporter: computational pharmacology

Ayipo, Yusuf Oloruntoyin; Ahmad, Iqrar; Chong, Chien Fung; Zainurin, Nurul Amira; Najib, Sani Yahaya; Patel, Harun; Mordi, Mohd Nizam

doi:10.1080/07391102.2023.2198016

Cited by 8 publications

(2 citation statements)

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“…The radius of gyration is the estimated distance that a body’s mass is concentrated around an axis. It is frequently used to learn more about the conformational and folding behaviors of macromolecules. , It is an evaluation of a macromolecule’s overall compactness and 3-D structure under diverse settings. The wide range of RGyr values indicated that the simulation may have caused the protein to unfold.…”

Section: Resultsmentioning

confidence: 99%

“…It was observed that all the synthesized compounds nicely docked into the active site of C. albicans sterol 14-α demethylase with a good docking score ranging from −9.15 to −8.209 kcal/mol. 23 , 24 According to the docking result analysis, the most active molecules 5f (MIC= 3.90 μg/mL) and 5h (MIC= 3.90 μg/mL) were effective against C. albicans and had significant binding affinity toward the 14-α demethylase protein with docking scores of −8.25 and −9.077 kcal/mol, respectively. The standard drugs Voriconazole, Fluconazole, and the cocrystallized inhibitor VT1161 had docking scores of −7.004, −6.633, and −8.528 kcal/mol, respectively.…”

Section: Resultsmentioning

confidence: 99%

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Synthesis, DFT Calculations, In Silico Studies, and Antimicrobial Evaluation of Benzimidazole-Thiadiazole Derivatives

Işık,

Acar Çevik,

Karayel

et al. 2024

ACS Omega

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In this study, a series of new benzimidazole-thiadiazole hybrids were synthesized, and the synthesized compounds were screened for their antimicrobial activities against eight species of pathogenic bacteria and three fungal species. Azithromycin, voriconazole, and fluconazole were used as reference drugs in the mtt assay. Among them, compounds 5f and 5h showed potent antifungal activity against C. albicans with a MIC of 3.90 μg/mL. Further, the results of the antimicrobial assay for compounds 5a, 5b, 5f, and 5h proved to be potent against E. faecalis (ATCC 2942) on the basis of an acceptable MIC value of 3.90 μg/mL. The cytotoxic effects of compounds that are effective as a result of their antimicrobial activity on healthy mouse fibroblast cells (L929) were evaluated. According to HOMO−LUMO analysis, compound 5h (with the lower ΔE = 3.417 eV) is chemically more reactive than the other molecules, which is compatible with the highest antibacterial and antifungal activity results. A molecular docking study was performed to understand their binding modes within the sterol 14-α demethylase active site and to interpret their promising fungal inhibitory activities. Molecular dynamics (MD) simulations of the most potent compounds 5f and 5h were found to be quite stable in the active site of the 14-α demethylase (5TZ1) protein.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%