MOLECULAR DOCKING STUDY OF SIX PYRIMIDINE DERIVATIVES AS EGFR (EPIDERMAL GROWTH FACTOR RECEPTOR) AND CA IX (CARBONIC ANHYDRASE IX) INHIBITOR
Journal Title: International Journal of Pharmacy and Pharmaceutical Sciences - Year 2019, Vol 11, Issue 3
Abstract
Objective: The present study was carried out to discover whether these pyrimidine derivatives have the potential to be used as epidermal growth factor receptor (EGFR) and carbonic anhydrase (CA) IX inhibitors through structure-based in silico study. Methods: Docking was performed on 6 pyrimidine analogs; cetuximab and curcumin were taken as reference drug. The structure of the target protein retrieved from the RCSB Protein databank and the protein-ligand docking was performed using Pyrx AutoDock wizard with MGL tools 1.5.6 by using Lamarckian algorithm. Results: All the compounds have shown lower binding energy and inhibition constant (Ki) value than reference drug cetuximab and curcumin. Out of the 6 inhibitors analyzed vkh has shown minimum binding energy against the target protein EGFR and CA IX respectively. Smaller Ki value shows stronger interaction. The scoring value of the interaction of vkh i. e-10.74 and-9.93 Kcal/mol and Ki 13.17ɳM and 53.04ɳM against the target protein EGFR and CA IX respectively while the reference drug cetuximab has shown binding energy-6.09 Kcal/mol with Ki value 34.44 µM and curcumin has shown binding energy-6.02 kcal/mol with Ki value 38.60 µM. Conclusion: It can be concluded that the molecule vkh could have potential to be used as an EGFR inhibitor and CA IX inhibitor.
Authors and Affiliations
SHIKHA SHARMA, V. J. SHUKLA
CYTOTOXIC, APOPTOTIC EFFICACY OF SILVER NANOPARTICLES SYNTHESIZED FROM INDIGOFERA ASPALATHOIDS
Objective: To study the cytotoxic & apoptotic efficacy of synthesized silver nanoparticles from I. aspalathoids against Hep3B cell line.Methods: Hep3B cell line was purchased from American type culture collection (NC...
SCREENING AND PRODUCTION OF ANTICARCINOGENIC ENZYME FROM ESCHERICHIA COLI CTLS20: L - ASPARAGINASE
Objective: The objective of this study was attempted to screen the production of L-asparaginase from bacteria isolated from soil samples and its enzymatic activity.Methods: Screening of L-asparaginase was performed using...
QUALITY CONTROL EVALUATION OF BRANDS OF MEBENDAZOLE 100 mg TABLETS ON THE ILLEGITIMATE PHARMACY OUTLETS
Objective: The objective of the present study is to assess physical properties and the quality control parameters of the marketed brands of Mebendazole 100 mg found in illegitimate pharmacy outletsMethods: Five brands of...
DESIGN AND SYNTHESIS OF 4-SUBSTITUTED QUINAZOLINE DERIVATIVES FOR THEIR ANTICONVULSANT AND CNS DEPRESSANT ACTIVITIES
Objective: The present work is designed to synthesise some isomeric new series of Quinazoline-4-one/4-thione derivatives, based on the pharmacophoric model of central nervous system (CNS) activity by structural modificat...
CORRELATION OF TOTAL ANTIOXIDANT STATUS (TAS) WITH DNA DAMAGE IN HIV/AIDS PATIENTS
Abstract Title: Correlation of total antioxidant status (TAS) with DNA damage in HIV/AIDS patients. Background: The antioxidant deficiency in HIV-positive populations is probably due to increased utilization of antioxi...