Screening of Oxamic Acid Similar 3D Structures as Candidate Inhibitor Plasmodium falciparum L-Lactate Dehydrogenase of Malaria Through Molecular Docking

Designing novel anti-plasmodial quinoline–furanone hybrids: computational insights, synthesis, and biological evaluation targeting Plasmodium falciparum lactate dehydrogenase

“…In the process of rational drug discovery, the toxicity and bad pharmacokinetics (ADME-T) profiles are the main reason behind the failure of drugs at the later stages of drug development. 24 The in silico methods like prediction of ADME-T and study of binding interaction of ligands within the protein receptor by molecular docking studies play very crucial roles in the optimization of designed hits and can reduce the overall cost as well as time of drug discovery. 25 The virtual screening and insilico analysis of the designed derivatives using computational tools like QikProp for ADME prediction, TOPKAT for toxicity studies, and Molegro Virtual Docker (MVD) for molecular docking are discussed here.…”

“…In the process of rational drug discovery, the toxicity and bad pharmacokinetics (ADME-T) proles are the main reason behind the failure of drugs at the later stages of drug development. 24 The in silico methods like prediction of ADME-T and study of binding interaction of ligands within the protein receptor by molecular docking studies play very crucial roles in Fig. 3 (A) The microscopic view of parasitized erythrocytes from culture having standard drug, reported with no mature schizont.…”

Evaluation of Antimalarial Activity of Ethanolic Extract of Annona muricata L.: An in vivo and an in silico Approach

“… 8 , 9 However, one the mechanisms of drug action in malaria treatment include the inhibition of some vital metabolic enzymes in Plasmodium that cause parasite death; these enzymes are antimalarial drug target enzymes. 10 , 11 The major obstacle to the control of malaria in West Africa, however, is the emergence of Plasmodium falciparum resistance to aminoquinolines, which are important allies in artemisinin-based combination therapies (ACTs); the antifolate sulfadoxine-pyrimethamine (SP), which is still a standard option for malarial infection chemoprevention. 9 , 12 , 13 Further, polymorphisms in the P. falciparum chloroquine resistance transporter ( Pf CRT) and P. falciparum multidrug resistance protein 1 (PfMDR1) proteins 11 may contribute to P. falciparum resistance to this antimalarial medications.…”