Theoretical Investigation, Synthesis, Characterization, Molecular docking, predicted PkCSM and Profound Biological Implication of vanadium metal complexes

Abstract

Sulfanilic acid (SNA) and trimethoprim (TMP) cure bacterial and urinary tract infections. Molecular features like binding sites, electronic states, chemical reactivity, optical properties, and FTIR spectra have been estimated computationally. Sulfonamides and metal-sulfonamide complexes have many medicinal applications. Chemistry researchers and students use ChemOffice to create and use chemical papers and databases. The modules include ChemDraw Ultra, Chem3D Ultra, E-Notebook Ultra, ChemFinder, CombiChem, Inventory, and Bioassay. ChemDraw edits chemicals two-dimensionally. Pharmacokinetics, toxicity, and potency must interact for successful medications. Compound absorption, distribution, metabolism, and excretion (ADME) are defined by its pharmacokinetic profile. Molecular docking predicts the preferred binding orientation of molecules in stable complexes, enabling structure-based medication development. Drug development must balance pharmacokinetics, efficacy, and safety by optimizing drug-like properties. Drug efficacy depends on pharmacokinetics, toxicity, and potency. In general, Overtone's notion and Tweedy's chelation hypothesis explain vanadium ligand complexes' improved actions. Chelation reduces the polarity of the metal ion due to the partial sharing of its positive charge with donor groups and p-electron delocalization on the whole chelating ring. Increased lipophilicity helps complexes penetrate lipid membranes and block all microorganism enzyme metal binding sites. These complexes disrupt respiration and impede protein synthesis, limiting organism growth. While optimal binding qualities of a new medicine to the therapeutic target are important, reaching the target site in adequate concentrations to deliver the physiological effect safely is critical for clinic introduction.