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Metal complexes of Tridentate Schiff base: Synthesis, Characterization, Biological Activity and Molecular Docking Studies with COVID-19 Protein Receptor.

ABSTRACT: Mononuclear chelates of Cr(III), Mn(II), Fe(III), Ni(II), Cu(II), Zn(II) and Cd(II) resulted from new tridentate Schiff base ligand, 4-((1-(5-acetyl-2,4-dihydroxyphenyl)ethylidene)amino)-1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H)-one, were synthesized. Metal to ligand ratio was found to be1 : 1, which was revealed via elemental analysis and characterized via various spectroscopic tools. IR has point out that the coordination of the ligand towards the metal ions was carried out via NOO donor atoms. UV-Vis, 1H NMR spectral data, molar conductivity measurements, BET surface area, melting points and theoretically through density function theory were used such as characterizing techniques in supporting further interpretation of the complexes structures. The complexes were octahedral except Cu(II) and Ni(II) complexes were tetrahedral as suggested from the magnetic moment measurement. The complexes were found to have surface area, pore volume and particle radius of 23-176 m2 g-1, 0.02-0.33 cc/g and 8.71-4.32 nm, respectively, as pointed out from BET measurement. Schiff base ligand and metal complexes were tested in vitro to estimate their antimicrobial activity opposed to Gram-negative and Gram-positive bacterial and fungal organisms. MOE 2008 was used headed for screen potential drugs with molecular docking by the protein sites of new coronavirus and the study was constructed to molecular docking without validation through MD simulations.

SUBMITTER: Mohamed GG

PROVIDER: S-EPMC8662136 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Heteroleptic Metal Complexes of a Pyrimidinyl Based Schiff Base Ligand Incorporating 2,2'-Bipyridine Moiety: Synthesis, Characterization, and Biological Studies.

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Project description:BACKGROUND:Heterocyclic pyrimidine nucleus, which is an essential base component of the genetic material of deoxyribonucleic acid, demonstrated various biological activities. A series of bis-pyrimidine Schiff bases were synthesized and screened for its antimicrobial and anticancer potentials. The molecular docking study was carried to find the interaction between active molecules with receptor. RESULTS:The structures of synthesized bis-pyrimidine Schiff bases were confirmed by spectral studies. The synthesized bis-pyrimidine derivatives were evaluated for their antimicrobial activity (MIC = µmol/mL) against selected Gram positive; Gram negative bacterial and fungal strains by tube dilution method. The anticancer activity (IC50 = µmol/mL) of the synthesized compounds was determined against human colorectal carcinoma (HCT116) cancer cell line by Sulforhodamine B (SRB) assay. Molecular docking studies provided information regarding the binding mode of active bis-pyrimidine Schiff bases with the cyclin-dependent kinase 8 (CDK8) receptor. CONCLUSIONS:The antimicrobial screening results indicated that compounds, q1 (MICbs = 0.83 µmol/mL), q16 (MICan = 1.54 µmol/mL and MICec = 0.77 µmol/mL), q1 and q19 (MICca = 0.41 µmol/mL) and q20 (MIC = 0.36 µmol/mL) are the most active ones. Compounds q1 (IC50 = 0.18 µmol/mL) have emerged as potent anticancer molecule against human colorectal carcinoma cancer cell line than the reference drug, 5-fluorouracil. Molecular docking studies indicated that compound q1 (the most active molecule) has the maximum hydrogen bond interaction (four) and π-π stacking (three) network among the bis-pyrimidine Schiff bases. Graphical abstract Graphical illustration of predicted binding mode of bis-pyrimidine Schiff bases in the active site of CDK8. a. Compound 1 (magenta color), b. Compound 5 (green color), c. Compound 8 (red color), d. Compound 13 (split pea color).

| S-EPMC5603458 | biostudies-literature

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