Molecular docking of daunorubicin and etoposide drugs against Leishmania donovani: A theoretical study

Abstract

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 a 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 studied frontier molecular orbitals, electrostatic potential (MEP) maps, and the natural bond order analysis of these anticancer drugs, followed by molecular docking with Leishmania donovani protein. Results: The three-dimensional structure of MapK from Leishmania donovani is LDBPK-331470. Our computational calculations reveal that daunorubicin and etoposide drugs can have an affinity with MapK from Leishmania donovani. Interpretation & conclusion: Our study predicted that both daunorubicin and etoposide could have a similar affinity with the protein (UvrD) Leishmania donovani.

Keywords

• leishmania donovani
• daunorubicin
• etoposide
• fmo
• nbo
• mep