In-Silico Designing of 5-(3 Chloro-1-Benzothien-2yl)-4-Phenyl-4H-1,2,4 Triazole-3-Thiol derivatives and their Potential application on Fusarium Solani

In silico methods can help in identifying drug targets via bioinformatics tools. The use of computers and computational methods permeates all aspects of drug discovery and forms the core of structure-based drug design. High-performance computing, data management software and internet are facilitating the access of huge amount of data generated and transforming the massive complex biological data into workable knowledge in modern day drug discovery process. In the present work insilico designing of 5-(3 Chloro-1-benzothien-2yl)-4-phenyl-4H-1,2,4 triazole-3-thiol derivatives has been performed in order to identify those structures that most likely to bind to a drug target, typically a protein receptor or enzyme. Studies have been performed for a series of substituted 5-(3 Chloro-1-benzothien-2yl)-4-phenyl-4H?1,2,4 triazole-3-thiol by correlating electronic, steric and lipophilic properties of the substituents against the biological activity of Fusarium solani. The work has been performed insilico using NCBI {Database}, Cactus server for protein format conversion {Database}, Swiss model {Server}, Molegro Virtual Docker {Software} to obtain antifungal properties. The results obtained demonstrate that derivative with dinitro substituents is effective antifungal agents against Fusarium solani. It shows that heterocycles containing Nitro group have potential pharmacological properties.