Identification of potential targets and Screening for common signature in novel anticancer inhibitors in human

Cancer remains a basic burden to public health despite substantial efforts aimed at developing effective chemotherapeutics. The goal of the project is to screen for common signature in novel drug targets and identification of potential lead molecules by analysis and prediction of its ADMET properties with high specificity. In the present study we have screened all 11,000 entries for Human Cancer Proteins available in PDB and retrieved 12 hits classified according to space group, accessible/buried surface area, and free energy of dissociation and further considered for the analysis of cation-pi interactions study results showed that high exposed percentage for Lys and Arg due to their hydrophilic properties and having high accessible surface area. Phe was having low percentage of exposed compared to other residues due to its hydrophobic nature. Ligands were screened through HitsGen by Inventus software, which is a standalone software that performs ADMET screening for ligands through six assays namely CACO, efflux, BBB, FDP,VDSS and finally 8 ligands that are being satisfied through all the screening results which are further analysed by docking studies using NOVODOCKER. We have observed that Tyr,Thr,Asp residues have significantly involved in donor /acceptor interaction, Though there is no significant PPI is observed among all the targets. After screening 216 hits and performing protein -ligand interaction studies revealed that Leucovorin and Morphine are potential ligands among 216 hits which can be further analysed for In vivo studies

Solvent casting-assisted synthesis of thermally responsive shape memory polymer and its composites

The present study illustrates a simple and universally applicable method of synthesizing a new thermal stimuli-responsive thermoplastic shape memory polymer (SMP) and its composites through solvent casting method followed by the hot-pressing technique using polymers like polyvinyl acetate, polysulfone and polystyrene. The process parameters have been optimized to get a uniform film without any phase separation. Polyaniline (PANI), Al2O3, TiO2 and their combinations with PANI such as Al2O3–TiO2, Al2O3–PANI, and TiO2–PANI have been used as fillers to obtain the shape memory polymer composites (SMPCs). Under the thermal stimulus, the shape recovery rate of the SMPC containing Al2O3–PANI hybrid filler was faster, having a quick response time (150 s) compared to the response time of the neat SMP (210 s). Moreover, the SMP containing Al2O3 + TiO2 filler exhibited a higher Young’s modulus (˃ 62%) compared to the neat SMP. The maximum stress of 37 MPa and 4.5% recoverable strain was observed in the SMP containing Al2O3 + TiO2 hybrid filler. Interestingly, no stored strain evolved upon cooling below Tg. The effect of physical aging on the mechanical and thermomechanical properties of SMP and its composites was studied. The synthesized SMP polymer is environmentally friendly and showed an excellent shape memory effect exhibiting a high Tg (~ 80 °C), self-healing property and good mechanical properties. Due to the multifunctional properties of the newly designed SMP and its composite, it may be a promising material for load-bearing applications