SAR

Thienopyridines consist of fused heterocyclic structures that incorporate thiophene and pyridine rings. They are important in medicinal chemistry because different substituents can be introduced into their structure to modify their biological and pharmacological properties. Thienopyridine derivatives have been reported to show several activities, including anti-inflammatory, analgesic, antiplatelet, antimicrobial and anticancer effects. Tinoridine hydrochloride is an important example of a thienopyridine with anti-inflammatory activity and can be used as a reference compound in the development of new derivatives. Some newly studied thienopyridine derivatives have shown anti-inflammatory and antiarthritic activity, with certain compounds showing lower ulcerogenic effects than indomethacin. Cyclooxygenase-2 (COX-2) is an important target for the development of anti-inflammatory drugs. Molecular docking can be used to study the possible binding of thienopyridine derivatives with COX-2, while structure–activity relationship (SAR) studies can help identify structural features related to activity. ADMET prediction can also provide information about the pharmacokinetic and toxicity properties of the compounds. Therefore, combining SAR, molecular docking and ADMET studies may help in the design of new and potentially safer thienopyridine-based anti-inflammatory agents. (1,4,6,11) Keywords: Thienopyridine; COX-2; Molecular Docking; SAR; Nsaids; Tinoridine Hydrochloride.

In recent years, the use of computers in chemistry have been developed greatly. The molecular docking, computer based drug designing, etc. has proved the efficiency of computers in computational chemistry. With the use of sophisticated computational tools and techniques the drugs discovery has been accelerated in the form of target based drug discovery rather than rational methods. In the current scenario the software used for drug designing are very expensive, so in this paper the power of internet and open source community has been used for performing SAR and Pharmacophore based drug design approaches as they are free to use. Using SAR and Pharmacophore study here some derivatives of Podophyllotoxin have been designed by understanding their toxicity, metabolic sites and drug like properties.