Synthesis and molecular docking of pyrimidine derivatives as antibacterial agents

Elumalai, Karthikeyan; Shanmugam, Anandakumar; Devaraji, Mahalakshmi; Srinivasan, Sivaneswari

doi:10.1016/j.crcon.2024.100222

Carbon Resources Conversion

2024

DOI: 10.1016/j.crcon.2024.100222

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Synthesis and molecular docking of pyrimidine derivatives as antibacterial agents

Karthikeyan Elumalai,

Anandakumar Shanmugam,

Mahalakshmi Devaraji

et al.

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2025

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Cited by 4 publications

References 29 publications

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Design, Synthesis, Antibacterial, and Antifungal Evaluation of a New Series of Quinazoline – Thiazole and/or Quinazoline – Triazole Hybrids as Bioactive Heterocycles

El‐Shahat,

Tawfek,

El‐Sofany

2024

Chemistry & Biodiversity

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Herein, a one‐pot reaction between cyclohexanone, thiourea, and 2,5‐dimethoxybenzaldehyde allowed to prepare hexahydroquinazoline‐2(1H)‐thione 4 firstly, which dollowed by reacting with hydrazine hydrate to produce the corresponding 2‐hydrazinylhexahydroquinazoline 6. Interesting analogs of thiazolo[3,2‐a]quinazoline 7‐13 where obtained when hexahydroquinazoline‐2(1H)‐thione 4 reacted with 1,2‐dibromoethane, chloroacetyl chloride, bromoacetic acid, bromoacetic acid/4‐chlorobenzaldehyde, 2‐bromopropionic acid, ethyl bromocyanoacetate, and/or bromomalononitrile; respectively. While triazolo[4,3‐a] quinazoline 14‐16 were created when 2‐hydrazinylhexahydroquinazoline 6 reacted with triethyl orthoformate, acetic anhydride, and carbon disulfide respectively. Additionally, the new analogs were examined for their antibacterial and antifungal properties against Escherichia coli, Staphylococcus aureus, and Candida albicans. It was discovered that triazolo[4,3‐a] quinazoline analogs 14‐16 have superior bacterial and fungal activity when compared to the corresponding conventional doses of Streptomycin and Griseofulvin. Towards Candida albicans; compounds 14, 15, and 16 increase activity with 1.14%, 1.15%, and 1.21%, respectively more than griseofulvin.While, for Staphylococcus aureus; compounds 14, 15, and 16 increase activity with 1.5%, 1.5%, and 1.7%, respectively more than streptomycin. Morever, for Escherichia coli; compounds 14, 15, and 16 increase activity with 1.19%, 1.21%, and 1.22%, respectively more than streptomycin. Finally, structure activity relationships show that quinazoline derivatives exhibit higher activity when fused to pyrazole ring 14–16 as compared when fused thiophene ring 7–13.

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Design, Synthesis, Antibacterial, and Antifungal Evaluation of a New Series of Quinazoline – Thiazole and/or Quinazoline – Triazole Hybrids as Bioactive Heterocycles

El‐Shahat,

Tawfek,

El‐Sofany

2024

Chemistry & Biodiversity

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Efficient synthetic strategies for fused pyrimidine and pyridine derivatives: A review

Anjirwala,

Patel

2024

Journal of Heterocyclic Chem

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Pyrimidine and its derivatives play a paramount role in drug discovery as privileged pharmacophores with considerable chemical and biological significance and its presence in genes. This review aims to assemble a systematic evaluation of synthetic tactics of various fused pyrimidine derivatives containing nitrogen heterocycles such as pyridopyridines, pyridopyrimidines, and pyrimidopyrimidine from a pharmacological point of view and deliver an overview of methodologies presenting the chemistry of fused pyrimidine derivatives. The review details the importance of various catalysts and ring substitution using various electrophilic and nucleophilic reagents. These synthetic strategies were elaborated based on the different synthetic routes that lead to the specific type of pyrimidine and pyridine fused derivatives. The literature accumulates various developments in one‐pot condensation, the Knoevenagel–Michael addition mechanism, microwave and ultrasound irradiation, intramolecular cyclization, nano‐catalytic reactions, and so forth. Short reaction times, catalyst reusability, solvent‐free conditions, excellent yields, and stereo‐selectivity are some of the benefits of certain synthetic approaches.

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Design, synthesis, computational studies and evaluation of novel 2, 4, 5-trisubstituted pyrimidine derivatives for anticancer activity against MCF-7 and A549 cell lines

Sheth,

Patel,

Shah

2025

Journal of Molecular Structure

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Synthesis and molecular docking of pyrimidine derivatives as antibacterial agents

Cited by 4 publications

References 29 publications

Design, Synthesis, Antibacterial, and Antifungal Evaluation of a New Series of Quinazoline – Thiazole and/or Quinazoline – Triazole Hybrids as Bioactive Heterocycles

Design, Synthesis, Antibacterial, and Antifungal Evaluation of a New Series of Quinazoline – Thiazole and/or Quinazoline – Triazole Hybrids as Bioactive Heterocycles

Efficient synthetic strategies for fused pyrimidine and pyridine derivatives: A review

Design, synthesis, computational studies and evaluation of novel 2, 4, 5-trisubstituted pyrimidine derivatives for anticancer activity against MCF-7 and A549 cell lines

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