Afnan Mohammed Shakoori, Fatemah Alhakami, Ghadir Sindi, Areej Yahya Alyahyawi, Rasha Abdullah Alhazzaa
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Molecular Docking of Daunorubicin and Etoposide Drugs against Leishmania donovani: A Theoretical Study.
Background objectives: The human blood parasite Leishmania donovani causes visceral leishmaniasis or grayish discoloration of the skin (black fever/kala-azar). Antitumor drugs such as daunorubicin and etoposide can help to treat such diseases. The computational approach is used to find the better interaction of drugs with the active site of the protein and help to design new drugs.
Methods: In this study, we have optimized two antitumor drugs daunorubicin and etoposide. We have also studied frontier molecular orbitals, electrostatic potential (MEP) maps and the natural bond order analysis of these anticancer drugs followed by molecular docking with the protein Leishmania donovani.
Results: The crystal structure of MapK from Leishmania donovani is LDBPK-331470. Our computational calculations reveal that daunorubicin and etoposide drugs can have an affinity with the protein Leishmania donovani.
Interpretation conclusion: Our study predicted that both daunorubicin and etoposide can have a similar affinity with the protein (UvrD) Leishmania donovani.
期刊介绍：
National Institute of Malaria Research on behalf of Indian Council of Medical Research (ICMR) publishes the Journal of Vector Borne Diseases. This Journal was earlier published as the Indian Journal of Malariology, a peer reviewed and open access biomedical journal in the field of vector borne diseases. The Journal publishes review articles, original research articles, short research communications, case reports of prime importance, letters to the editor in the field of vector borne diseases and their control.
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