Department of Chemistry, Guru Jambheshwar University of Science & Technology, Hisar, 125001, Haryana, India.
Department of Pharmacology, Saveetha Dental College & Hospital, Saveetha Institute of Medical & Technical Sciences, Chennai, 600077, Tamil Nadu, India.
Future Med Chem. 2024;16(20):2087-2105. doi: 10.1080/17568919.2024.2389766. Epub 2024 Sep 19.
In the annals of human history, infectious diseases significantly influencing the collective well-being of people worldwide. Consequently, to identify effective agents for infectious ailments, the octahedral Co(II), Ni(II), Cu(II), Zn(II) complexes of 4-(3-methoxyphenyl)pyrimidin-2-amine and 2-methoxy-1-napthaldehyde based ligand were synthesized and well characterized in the current investigation. The synthesized compounds were evaluated for anti-TB, anti-inflammatory, antibacterial, antifungal activities by microplate Alamar blue, bovine serum albumin, serial dilution assays. The [Zn(L)(HO)] complex demonstrates robust potency with 0.0040 ± 0.0007 and 0.0038 μmol/ml MIC value in anti-tuberculosis and antimicrobial activities, correspondingly while 06.57 ± 0.03 μM IC value in anti-inflammatory investigation. Complex (5) show promising potential as targets for pathogen deformities, supported by rigorous biological and computational investigations including pharmacophore modelling, molecular docking (binding score -121.018 and -59.8662 kcal/mol for 6H53 and 1CX2 proteins, respectively), DFT (Density functional theory), MESP (Molecular Electrostatic Potential) and ADMET (absorption, distribution, metabolism, excretion and toxicity).
在人类历史的编年史上，传染病曾对全球人民的整体健康产生了重大影响。因此，为了寻找治疗传染病的有效药物，本研究合成了基于 4-(3-甲氧基苯基)嘧啶-2-胺和 2-甲氧基-1-萘醛的配体的八面体 Co(II)、Ni(II)、Cu(II)和 Zn(II)配合物，并对其进行了全面的表征。通过微量棋盘法 Alamar blue、牛血清白蛋白和连续稀释法评估了合成化合物的抗结核、抗炎、抗菌和抗真菌活性。[Zn(L)(HO)]配合物在抗结核和抗菌活性方面表现出强大的效力，其 MIC 值分别为 0.0040 ± 0.0007 和 0.0038 μmol/ml，而在抗炎研究中 IC50 值为 06.57 ± 0.03 μM。通过严格的生物学和计算研究，包括药效团建模、分子对接（结合评分分别为-121.018 和-59.8662 kcal/mol，针对 6H53 和 1CX2 蛋白）、DFT（密度泛函理论）、MESP（分子静电势）和 ADMET（吸收、分布、代谢、排泄和毒性），该配合物（5）显示出作为病原体变形目标的潜力。
