Introduction: Investigations on Schiff bases are one of the current pharmaceutical research trends due to their broad-spectrum biological activities and unique structural features such as intramolecular hydrogen bond formation, unsaturated C-N bond, the high mobility of hydrogen-bonded proton and pseudo aromatic ring formation. Aim: Current work is an attempt to discover the therapeutic potential of such structurally related Schiff bases compounds1-[(E)-[6-[(E)-(2-hydroxy-1-naphthyl) methyleneamino]-2-pyridyl] iminomethyl] naphthalen-2-ol; P(a), (E)-1-(2-methoxy-1-naphthyl)-N-[6-[(E)-(2-methoxy-1-naphthyl) methyleneamino]-2-pyridyl] methanimine; P(b), (E)-1-(1-naphthyl)-N-[6-[(E)-1-naphthylmethyleneamino]-2-pyridyl] methanimine; P(c) and (1E,3E)-1,3-bis [(2-hydroxy-1-naphthyl)methylene]urea; P2(a). Materials and Methods:Reverse pharmacophore approach was used to identify the Mutated MAP Kinase P38 as the potent target for these selected compounds. The molecular docking studies were performed by using the glide module of Schrödinger Software suite and the Molecular Dynamics simulations were performed by using GROMACS 5.1 with OPLS force field. The in silico ADMET studies for all the compounds were performed using the online server SwissADME. The interesting results obtained from docking, dynamic simulation and ADMET properties of P(a), P(b), P(c) and P2(a) led to the synthesis and characterisation of these compounds. Results: The docking and simulation studies showed the Schiff base P2(a) has the highest binding affinity. The ADMET profile inclusive of oral-bioavailability and physicochemical properties shown by this P2(a) proves that it is the most pertinent lead molecule for a novel drug design. Conclusion: Hence, this work identifies the potential drug-like molecule (1E, 3E)-1,3-bis[(2-hydroxy-1-naphthyl) methylene] urea; P2(a) as Mutated MAP Kinase P38 inhibitor and provides the scope of advance in vivo studies to further explore the therapeutic potential of such compounds.
Ligands are fascinating class of ions or molecule that binds to a central metal ion to form coordination compounds. Ligand ability to donate lone pair of electrons or capacity to act as “Lewis Bases” has created tremendous wave in pharmaceutical industry. Schiff’s bases are multifaceted class of compound formed by condensation of aldehyde or ketone with a primary amine under preliminary condition. The ligands are efficient enough to act as antibacterial, antiviral, anti-inflammatory, antifungal. Recent studies reveal their ability to exhibit antiproliferative, anticancer, anti oxidant properties is a signpost in drug chemistry. The present study focuses on the efficiency of environment friendly synthesized ligand Alloxan thiosemicarbazone which is screened for its antibacterial, antifungal, docking properties.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.