Synthesis, characterization, in silico, and in vitro biological screening of coordination compounds with 1,2,4-triazine based biocompatible ligands and selected 3d-metal ions

Abstract

A bidentate Schiff base ligand, MHMMT, obtained from 1,2,4-triazine derivative and 4-hydroxy-3-methoxy benzaldehyde and its Fe(III), Co(II), Ni(II), Cu(II), and Zn(II) complexes were synthesised in ethanolic media and characterized by various analytical techniques like elemental analyses, magnetic susceptibility measurements, FTIR, UV-VIS, proton NMR, ESR, spectroscopic and thermogravimetric studies. Various geometries like a tetrahedral for Co(II) and Zn(II) complexes, an octahedral for Fe(III) and Ni(II) complexes, and square planar for Cu(II) complex has been assigned. For all metals complexes except Co(II), a 2:1 ligand to metal ratio is observed, while Co(II) complex has a 1:1 ratio. In accordance with the probable activity spectra of substances as obtained from PASS analysis, in vitro α-amylase inhibition studies by starch-iodine method for ligand and complexes except that of Fe(III) and anticancer screening against human breast cancer cell lines MCF-7 using MTT assay for Fe(III) complex were conducted. The tested compounds were found to be good α-amylase inhibitors, characteristically similar to most of the antidiabetic drugs. Among the compounds, Cu(II) complex exhibited the highest α-amylase inhibitory activity. Furthermore, ligand and complexes were also exposed to in vitro antimicrobial activities, drug-likeness, bioactivity score prediction by Molinspiration software. Molecular docking analysis of selected compounds on α-amylase and VEGFR-2 kinase were carried out for confirming the experimental observations.

In vitro biological and in silico screening of novel iron(iii) complexes for DNA-targeted antitumor drug component

“…Compounds with a P a that is greater than P i are theoretically the sole compounds having a specific pharmacological effect. 21,58 Herein, the Chemdraw and Cheminfo software were utilized to determine each complexes’ chemical structure and SMILES notation 59 (Table S1, ESI†). This process was followed by the calculation of a variety of molecular properties such as partition coefficient (log P ), topological surface area (TPSA), number of hydrogen bond donors (HBD), and hydrogen bond acceptors (HBA), to estimate bioactivity scores for different drug targets such as the G-protein coupled receptor ligand (GPCRL), enzyme inhibitors (EI), kinase inhibitors (KI), nuclear receptor ligand (NRL), ion channel modulators (ICM), and thus to examine the ADME and T properties of the complexes, accomplished by uploading the SMILES to the online software.…”

In Vitro, In Silico, ADME and Theoretical Analysis of Mn(II) and Co(II) Complexes Derived from Methyl‐(Z)‐N′‐Carbamothioylcarbamohydrazonate Schiff Base Ligand

“…With some modifications, C1À C4 can also be comprised in the chemical space of beyond Lipinski's rule. [32] The permeability of the gastrointestinal mucosa, as well as the movement rate along with the GI tract, affects the GI absorption of orally delivered medicines. [33] The blood-brain barrier (BBB) is a selective boundary between the brain and other part of body created by specific tight junctions between endothelial cells that line brain capillaries.…”

In vitro and in vivo Antidiabetic Evaluation of Synthesised Novel New Chromane and its Derivatives

“…The test compounds (new chromane and S23 -S32) were investigated for in vitro antidiabetic profile 23 with the help of glucosidase inhibitory assay. Protocol observations were equated with std.…”