జర్నల్ ఆఫ్ ఫిజికల్ కెమిస్ట్రీ & బయోఫిజిక్స్
అందరికి ప్రవేశం

నైరూప్య

Application of Computational Chemistry in Drug Design and Organic Photovoltaics Material Design

Dereje Fedasa Tegegn

Computational chemistry has come of age with important advances in computer hardware and software over the last few decades. It has realized full partnership with theory and experiment as a tool for understanding and predicting the broad range chemical, physical, and biological behavior. Computational chemistry advances will broad and encompassing, because chemistry is so crucial to the myriad of advances in areas such as designation of Organic Photovoltaic (OPV) materials, drug design, biological sciences, and chemical manufacturing industry. The use of Computer-Aided Drug Discovery (CADD) methods in preliminary studies by leading pharmaceutical companies and research groups has helped to expedite the drug discovery and development process minimizing the costs and failures in the final stage. The application of rational drug design as an integral part of CADD delivers useful insights into the understanding of the binding affinity and molecular interaction between target protein and ligand. Computational methods such as molecular docking, molecular dynamic simulation, structure-activity relationships, electronic properties, and pharmacophores were used in computational drug design. The OPV solar cell is a type of organic electronics that deals with conductive organic polymers for light absorption and charge transport to produce electricity from sunlight photovoltaic effect. OPV materials span a vast chemical space due to the structural versatility of their carbon based framework. Due to the challenges in synthesis and experimental characterization of these systems approaches that is involved in computational screening of OPV compounds can aid in accelerating the discovery of high efficiency materials. Computational methods such as morphological properties, chemical reactivity descriptors, band gap, quantitative structure-property relationships, emission quantum yield, and optical and electronic transport properties of OPV materials were employed in the computational OPV material design. The Suitable computational chemistry methods are Ab-initio, Semi-empirical and Density Functional theory methods available with software such as Dalton, Gaussian 09, Gamess, Avogadro and Authodock Vina. Generally, the aim of this review is to provide the enough information about application of computational chemistry for the drug design and OPV material design.