Журнал протеомики и биоинформатики
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ISSN: 0974-276X
ISSN: 0974-276X
Hashemi M, Borna H, Dadras O, Shafaroodi H, Akbarzade A and Hajiali S
Non-Steroid-Anti-Inflammatory-Drugs (NSAIDs) are the main focal points of linkage between inflammation and cancer. These compounds affect the catalytic conversion of Arachidonic Acid to the main molecules of prostaglandin family. These exchanges are catalyzed by CycloOxygenase isozymes called COX I & II which are constitutive proteins in important organs like liver or kidney and inducible one in inflamed tissues or tumors, respectively. This study discusses on a new mechanistic approach through discovery of 4th generation of NSAIDs. Here utilizing combinations of online databases including DRUG BANK and PUBCHEM in conjunction with computational algorithms like Fast Flexible Docking as in FLEXX software followed by applying new filtering processes including extraction of structural descriptors by means of PASS software. Also, correlation between docking scores and bioactivities were analyzed by SPSS software. However, important molecular substructures were analyzed with Library MCS software for detailed constructional engineering of the compounds. All molecules and substructures were searched for their potential anti inflammatory activity in databases and searching engines such as ISI, GOOGLE and etc. Consequently, new drug candidates were appeared in novel resources in order to synthesize, buy or extract for future in vitro assays.