Congratulations to our students on placing at 26th CCTCC

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Congratulations to our students Juganta Roy and Micah Anderson for winning top places for their poster presentations at the 2018 International Conference on Current Trends in Computational Chemistry, held at the Jackson State University on November 9-10, 2018.

We are proud of you!

 

Indoline Based Photo Efficient Dye-sensitizers with D-A-p-A Framework: A Computational Approach

Juganta K. Roy, Supratik Kar, Jerzy Leszczynski

Interdisciplinary Center for Nanotoxicity, Department of Chemistry, Physics, and Atmospheric Sciences, Jackson State
University, Jackson, MS-39217, USA

See the Abstract
Abstract: A good number of research efforts has garnered on the advancement and understanding processes of converting and storing solar energy in a specific molecular system. Seven D-A-π-A based Indoline (IND) dyes designed via Quantitative-Structure Property Relationship (QSPR) modeling and have been investigated theoretically in depth to evaluate their prospect of application in future dye-sensitized solar cells (DSSCs). Our proposed seven lead dyes have D-A-π-A framework and are characterized by the encouraging PCE values. Optoelectronic properties of the isolated dye and dyes adsorbed on a TiO2 cluster that simulates the semiconductor explored with the implication of DFT and TDDFT methods. Considering the balance between the  and  along with the all calculated characteristics, the IND3, IND5, and IND10 are the most suited among the designed dyes to be used as potential candidates for the photo efficient DSSCs. The present study provides rational molecular design followed by the exploration of photophysical properties to be used as a valuable reference for the synthesis of phot-efficient dyes for DSSCs.

The Influence of N-Aryl-Naphthylamine Derivatives’ Conformations on LEDGF/P75-IN PPI Inhibition

M. Anderson, K. Kapusta, N. Sizochenko, J. Leszczynski, G. Hill

Interdisciplinary Center for Nanotoxicity, Department of Chemistry, Physics, and Atmospheric Sciences, Jackson State
University, Jackson, MS-39217, USA

See the Abstract
Abstract:

Design of effective drugs is one of the most substantial goals of computational chemistry nowadays. None of the existed medication can fully treat the dangerous venereal disease AIDS. However, various drugs that could inhibit HIV activity have been discovered and studied. “LEDGINs” are the small compounds that inhibit LEDGF/p75-IN PPI. They have proven a good antiviral activity. Some of the representatives of this class of inhibitors are N-aryl-naphthylamines. Crucitti et al. have analyzed the inhibitory activity of various N-aryl-naphthylamines towards HIV. The idea, that a carboxylate functional group has a positive influence on the inhibition activity has been proposed, hoverer not completely proven. Some compounds having the carboxylic and methyl-carboxylic groups have also shown low or no activity at all.

In order to perform more comprehensive study our idea was to discover the influence of existent conformations of each compound on an inhibition process. In N-aryl-naphthylamines molecules the free rotation of naphtyl and phenyl rings occurs. Hindered rotation of big fragments, steric perturbations and other factors can cause the existence of several stable conformations for such compounds. Since all the stable conformations have their lifetime, each of them has their own impact, playing a critical role in inhibition processes. In order to explain this, we have performed the conformational study of 37 compounds. Experimental data of alphascreen % inhibition for these compounds test has been published in [1].

Relaxed scan calculations have been performed at the B3LYP/3-21G level of theory using Gaussian 09 with CPCM model in water solvent. The surface of studied compounds has shown to be uneven with four or more local minima. In most cases all four minima being different in geometrical structure has the same or similar populations. Minima obtained from surface scan have been calibrated by optimization at B3LYP/6-31G_ESKJ level of theory. Populations of conformers have been calculated using Boltzmann distribution method for further quantitative structure-activity relationship (QSAR) and docking study. We have performed the molecular docking in order to clarify whether conformational effect has any influence on a ligand docking. Obtained results have demonstrated desirability of conformational analysis prior to molecular docking studies.