Abstract
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. 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. 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. Our study predicted that both daunorubicin and etoposide can have a similar affinity with the protein (UvrD) Leishmania donovani.
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