In Sílico study by molecular docking of medicines available on the market against the PTR1 protein from Leishmania major

  • Gardênia Taveira Santos State University of Maranhão
  • Joabe Lima Araújo University of Brasília
  • Alice de Oliveira Sousa Federal University of Maranhão
  • Lucas Aires de Sousa Federal University of Maranhão
Keywords: Leishmaniasis, Molecular Biology, Molecular Docking Simulation.


INTRODUCTION: Leishmaniasis is an endemic disease in more than 98 countries worldwide, with prevalence in areas of tropical climates and underdeveloped countries. The annual estimated incidence of the disease reaches 2.5 million cases, with more than 130 million people residing in areas at risk. Pteridine Reductase 1 (PTR1) catalyzes the reduction of biopterin to 7,8-dihydrobiopterin, it also allows the catalysis of reduction of folate to tetrahydrofolate. In addition to having an important role in the metacyclogenesis of Leishmania species. Thus, it becomes an attractive target in coping with this disease. OBJECTIVE: Thus, this study aimed to carry out an evaluation of the pharmacological action of drugs against Leishmania major PTR1 (LmPTR1) by molecular docking. MATERIAL AND METHODS: The target protein used in this study was obtained from the Protein Data Bank (PDB) database. Molecular docking was performed using Autodock Tools software version 1.5.6. Leishmania's PTR1 protein was considered rigid and drugs flexible. The Lamarckian genetic algorithm with global search and pseudo-Solis and Wets with local search were adopted in this study. Each simulation consisted of 100 independent molecular docking runs. The other parameters were defined with default values. RESULTS: The study revealed that miltefosine had the best pharmacological action against LmPTR1, having a free binding energy of -5.78 kcal/mol and an inhibition constant of 58.21 µM. This interaction resulted in two hydrogen bonds, located near the LmPTR1 binding site in the amino acid residues Arg17 and Leu18. Miltefosine was the first oral drug approved in India, having a 94% rate of effectiveness in treatments of L. donovani. CONCLUSION: Thus, the drug shows promise against a key L. major protein, which suggests in vitro and in vivo analyzes of L. major strains, where the drug can also be redirected to L. major treatments and not only being applied to L. visceral treatments.

How to Cite
Santos, G., Araújo, J., Sousa, A., & de Sousa, L. (2021). In Sílico study by molecular docking of medicines available on the market against the PTR1 protein from Leishmania major. Acta Scientiae Anatomica, 1(Suppl 2), 67-68. Retrieved from