Homology modelling, molecular docking, and molecular dynamics simulations reveal the inhibition of Leishmania donovani dihydrofolate reductase-thymidylate synthase enzyme by Withaferin-A.

Vadloori, Bharadwaja; Sharath, A K; Prabhu, N Prakash; Maurya, Radheshyam

Vadloori, Bharadwaja; Sharath, A K; Prabhu, N Prakash; Maurya, Radheshyam.

Affiliation

Vadloori B; Department of Animal Biology, School of Life Sciences, University of Hyderabad, Prof. C.R. Rao Road, Gachibowli, Hyderabad, 500046, India.
Sharath AK; Department of Biotechnology and Bioinformatics, University of Hyderabad, Hyderabad, India.
Prabhu NP; Department of Biotechnology and Bioinformatics, University of Hyderabad, Hyderabad, India.
Maurya R; Department of Animal Biology, School of Life Sciences, University of Hyderabad, Prof. C.R. Rao Road, Gachibowli, Hyderabad, 500046, India. rmusl@uohyd.ernet.in.

BMC Res Notes ; 11(1): 246, 2018 Apr 16.

Article in En | MEDLINE | ID: mdl-29661206

Subject(s)

Enzyme Inhibitors/pharmacology; Folic Acid/analogs & derivatives; Leishmania donovani/enzymology; Methotrexate/pharmacology; Molecular Docking Simulation; Molecular Dynamics Simulation; Multienzyme Complexes/drug effects; Plant Extracts/pharmacology; Tetrahydrofolate Dehydrogenase/drug effects; Thymidylate Synthase/drug effects; Withania; Withanolides/pharmacology; Folic Acid/pharmacology; Humans

Key words

Antileishmanial drug; Ashwagandha; DHFR-TS; Dihydrofolicacid; Leishmania donovani; Methotrexate; Molecular docking; Withaferin-A; Withania somnifera

Fulltext

Add to My VHL

XML

PubMed Links

Search on Google

Full text: 1 Database: MEDLINE Main subject: Tetrahydrofolate Dehydrogenase / Thymidylate Synthase / Leishmania donovani / Plant Extracts / Methotrexate / Withania / Enzyme Inhibitors / Withanolides / Molecular Dynamics Simulation / Molecular Docking Simulation Language: En Journal: BMC Res Notes Year: 2018 Type: Article Affiliation country: India

Fulltext

Add to My VHL

XML

PubMed Links

Search on Google