Design, Synthesis, DFT Calculation, and Antimicrobial Activity of Novel Substituted Thiazole Derivatives

Session

Agriculture, Food Science and Technology

Description

The emergence of antimicrobial medication resistance has become a global concern. Some, if not all, antimicrobial medicines used in clinics are expected to be phased out of treatment procedures in the near future. As a result, researchers are focusing more on the creation of novel antimicrobial medications. We devised and manufactured novel substituted- thiazole derivative chemicals based on 6-acetyl penicillanic acid for this aim (6-APA). The compounds' structures were determined using 1 H-NMR, 13 C-NMR, and LC/MS-IT-TOF spectroscopy. Targeted molecules were synthesized in two steps utilizing traditional Hantzsch thiazole synthesis. All chemicals were tested on eleven bacteria and sixteen fungi species to establish the minimum inhibitory concentration (MIC). Compounds 3d, 3f, and 3g with thiazole, 5-nitrobenzimidazole, and triazole rings, respectively, showed strong antibacterial activity against the majority of the strains tested. Density function theory was used to compute the molecular properties, electronic and chemical reactivity descriptors, and electronic dipole moment of selected compounds. Geometry was optimized using the hybrid functional and basis set: B3LYP/6-31G (d, p). All of the substances under consideration are chemically reactive, according to our calculations.

Keywords:

Thiazole, Antibacterial Activity, Antifungal Activity, DFT, Chemical Reactivity Properties, ADME.

Proceedings Editor

Edmond Hajrizi

ISBN

978-9951-550-50-5

Location

UBT Kampus, Lipjan

Start Date

29-10-2022 12:00 AM

End Date

30-10-2022 12:00 AM

DOI

10.33107/ubt-ic.2022.343

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Design, Synthesis, DFT Calculation, and Antimicrobial Activity of Novel Substituted Thiazole Derivatives

UBT Kampus, Lipjan

The emergence of antimicrobial medication resistance has become a global concern. Some, if not all, antimicrobial medicines used in clinics are expected to be phased out of treatment procedures in the near future. As a result, researchers are focusing more on the creation of novel antimicrobial medications. We devised and manufactured novel substituted- thiazole derivative chemicals based on 6-acetyl penicillanic acid for this aim (6-APA). The compounds' structures were determined using 1 H-NMR, 13 C-NMR, and LC/MS-IT-TOF spectroscopy. Targeted molecules were synthesized in two steps utilizing traditional Hantzsch thiazole synthesis. All chemicals were tested on eleven bacteria and sixteen fungi species to establish the minimum inhibitory concentration (MIC). Compounds 3d, 3f, and 3g with thiazole, 5-nitrobenzimidazole, and triazole rings, respectively, showed strong antibacterial activity against the majority of the strains tested. Density function theory was used to compute the molecular properties, electronic and chemical reactivity descriptors, and electronic dipole moment of selected compounds. Geometry was optimized using the hybrid functional and basis set: B3LYP/6-31G (d, p). All of the substances under consideration are chemically reactive, according to our calculations.