VIRTUAL SCREENING OF PHYTOCHEMICALS FOR METHOTREXATE LIKE DIHYDROFOLATE REDUCTASE AND AMINOIMIDAZOLE-4-CARBOXAMIDE RIBONUCLEOTIDE (AICAR) TRANSFORMYLASE INHIBITORY PROPERTY USING MOLEGRO VIRTUAL DOCKER
Journal Title: International Journal of Pharmacy and Pharmaceutical Sciences - Year 2016, Vol 8, Issue 5
Abstract
Objective: Methotrexate is an effective treatment for autoimmune diseases like Rheumatoid arthritis, vasculitis, and Psoriasis. Our aim is to do in silico screening of various phytochemicals present in common medicinal plants used in India for arthritis and fever for possible Dihydrofolate reductase (DHFR) and 5-aminoimidazole-4-carboxamide ribonucleotide (AICAR) Transformylase inhibitory property similar to methotrexate (MTX) using molecular docking method.Methods: We did docking of 142 phytochemicals against DHFR and AICAR Transformylase domain of ATIC (AICAR Transformylase/Inosine monophosphate cyclohydrolase) enzyme structures extracted from Protein Data Bank (4M6K, 1P4R respectively), by utilizing the Molegro virtual docker Software. The docking scores of phytochemicals were compared with the scores of respective native reference ligands present in the crystal structures.Results: Compounds, dicrocin, melianone, calotropin, uscharidin and mauritine A showed more negative moldoc and rerank scores compared to folic acid and MTX when docked in the folate-binding pocket of DHFR. Dicrocin, melianone and hecogenin showed more negative moldoc and rerank scores compared to scores of AICAR and MTX, when docked in the cavity in AICAR Transformylase, which binds AICAR.Conclusion: The protein-ligand interaction plays a significant role in structural based drug designing. The present analysis shows that Melianone and dicrocin could be the potential lead molecules for the inhibition of both DHFR and AICAR transformylase like MTX. Uscharidin, calotropin, and mauritine A may be the potential DHFR inhibitor lead molecules and Hecogenin could be the potential lead molecule for inhibition of AICAR transformylase.Keywords: Dihydrofolate reductase, AICAR Transformylase, Melianone, Hecogenin, Mauritine A
Authors and Affiliations
Devaprasad Markandeyan, Subramaniyan Kannaiyan, Sanmathi Suresh, Rahul Nimmakayala, Richard Ilamurugan, Kumaran Santhalingam, Benedict Paul
Keywords
Related Articles
- EP ID EP577615
- DOI -
- Views 71
- Downloads 0
INFLUENCE OF CARBON AND NITROGEN SOURCE ON GROWTH, DON AND NIV PRODUCTION BY TWO SPECIES OF FUSARIUM ISOLATED FROM FINGER MILLETS
Objective: Influence of different carbon [C] and nitrogen [N] source on the growth and Deoxynivalenol [DON] and Nivalenol [NIV] production by Fusarium aethiopicum and Fusarium culmorum was investigated.Methods: Seven day...
PHYTOCHEMICAL AND ANTIOXIDANT CHARACTERIZATION OF THINNED IMMATURE CITRUS UNSHIU FRUITS
Objective: We aimed to evaluate the characterization of thinned immature Citrus unshiu fruits with regard to their phytochemical profile and antioxidant capacity.Methods: Determination of total phenolic, flavonoid, and c...
ANTI-INFLAMMATORY AND ANALGESIC ACTIVITY OF ARENGA WIGHTII GRIFF.-AN ENDEMIC PALM OF WESTERN GHATS
Objective: The present study aims to scientifically validate the anti-inflammatory and analgesic activities of Arenga wightii.Methods: The stem pith was excised from mature palm, sliced into small pieces, shade dried and...
PROTEOMIC ANALYSIS OF HUMAN BLOOD AND URINE IN DIABETIC NEPHROPATHY
Objective: To investigate the proteomics status of human blood and urine in diabetic nephropathy.Methods: In the present study 90 patients were selected. The study was comprised of 30 Diabetic mellitus (DM) with microalb...
SUBCLINICAL HYPOTHYROIDISM IN PREGNANCY; IS THERE A NEED FOR PHARMACOLOGICAL INTERVENTION?
Objective: To find the prevalence of subclinical hypothyroidism in the first trimester of pregnancy and to compare the maternal and perinatal outcome in them with euthyroid mothers.Methods: The present study was a prospe...