Details

Autor(en) / Beteiligte

• Iqbal, Zeeshan
• Hassan, Mubashir
• Munir, Jawaria
• Farah, Irfana Mariam
• Shakoori, Rauf
• Shakoori, Abdul Rauf
• Nasir-ud-Din

Titel

Identification of Novel Dihydrofolate Reductase Inhibitor as Potential Antimalarial Drug: In silico Studies

Ist Teil von

• Pakistan journal of zoology, 2014-10, Vol.46 (5)

Ort / Verlag

Knowledge Bylanes

Erscheinungsjahr

2014

Quelle

Nexis Uni

Beschreibungen/Notizen

• Advancement in computational biology leads to improve the efficacy for new compounds to cure the diseases. Malaria is the most virulent diseases and causing millions of deaths annually especially in developing and under-developed countries. Plasmodium falciparum dihydrofolate reductase (PfDHFR) is one of the most important drug target for different antifolates. Pyrimethamine with sulphadoxine complex is the most recommended and efficient antifolate prescribed against PfDHFR. But malarial parasites have developed resistance against this drug due to the point mutations in PfDHFR. This study focus to design a novel antimalarial drug (analog) against mutated PfDHFR by considering the in silico approaches. The new antimalarial drugs were designed by the addition/substitution of different functional groups and molecules in parent compound of pyrimethamine. The docking studies of newly designed compound and pyrimethamine with mutated receptor protein of PfDHFR were performed by using different docking servers. Various in silico therapeutic calculations for novel antimalarial compound and pyrimethamine were executed using computational approaches. The basic of ligand properties docking results energy calculations and drug score favor indicated that the new antimalarial drug compound have potential to show better efficacy than pyrimethamine. This designed analog could be used for preclinical test and have the potential to eradicate P. falciparum.