Computational Studies of Drug Repurposing Targeting P-Glycoprotein-Mediated Multidrug Resistance Phenotypes in Priority Infectious Agents

ABCB1 P-glycoprotein (P-gp) is an ATP-dependent efflux pump with broad substrate specificity associated with cellular drug resistance. Homologous to role in mammalian biology, P-glycoproteins of bacterial and fungal pathogens mediate the emergence of multidrug resistance phenotypes, with widespread clinical/socioeconomic implications. This work aims to characterize P-gp homologues in certain WHO-prioritized infectious agents, namely (1) bacteria: Acinetobacter baumannii and Staphylococcus aureus and (2) fungi: Aspergillus fumigatus, Candida albicans, and Cryptococcus neoformans. PSI-BLAST searches against the genome of each of these organisms confirmed the presence of P-gp homologues. Each homologue was aligned against five known P-gp structures, for structural modeling. FDA-approved antibiotics used in the current line of therapy were retrieved from PubChem, and potential antibiotics were identified based on similarity and repurposing of the existing drugs. The most tenable target-ligand conformations from docking studies of the respective modeled P-gp structures and the antibiotic ligands were assessed for interacting residues within 4.5 Å of the ligand, probable binding pockets and relative efficacies of the new drugs. Our studies could lay the foundation for the development of effective synergistic or new therapies against these pathogens

Mechanism of photoinduced charge transfer at MEH-PPV and titanium dioxide nanoparticle interface

1278-1284In this study, we investigated mechanisms of photoinduced electron transfer from a conjugated polymer (poly(2-methoxy-5-(2-ethylhexyloxy) 1,4-phenylenevinylene (MEH-PPV) to titanium dioxide (TiO2) nanoparticles (acceptor) through steady-state photoluminescence (PL) spectroscopy. Since mixed phase TiO2 has better photocatalytic compared to single phase, it is an efficient charge separation process during photoexcitation of polymer nanocomposites by incorporating the mixed phase TiO2 nanoparticles into the MEH-PPV polymer matrix through in situ polymerization. Structural characterization revealed only physical interaction between the polymer matrix and dispersed nanoparticles. The absorbance spectra of nanocomposites also indicated the absence of ground state complex formation. Luminescence quenching of polymer nanocomposites compared to pristine MEH-PVV signifies the charge transfer taking place at the MEH-PPV/TiO2 interfaces. Thus, the MEH-PPV/ mixed phase TiO2 nanocomposite serves as an active layer for photovoltaic application

Proceedings of the 6th International Conference on Modeling and Simulation in Civil Engineering

This conference proceedings contains articles on the various research ideas of the academic community and technical researchers presented at the 6th International Conference on Modeling and Simulation in Civil Engineering (ICMSC 2022). ICMSC 2022 was organized by the Department of Civil Engineering, TKM College of Engineering, Kollam, Kerala, India on December 1-3, 2022. The main aim of this conference is to bring together leading academicians, researchers, technocrats, practitioners, and students to exchange and share their experiences and research outputs on all aspects of Civil Engineering, especially related to the modeling and simulation in Civil Engineering.  Conference Title: 6th International Conference on Modeling and Simulation in Civil EngineeringConference Acronym:  ICMSC 2022Conference Date: 1-3 December 2022Conference Location: IndiaConference Organizer: Department of Civil Engineering, TKM College of Engineering, Kollam, Kerala, Indi