In Silico Screening and Molecular Dynamics Simulation of Potential Anti-Malarial Agents from Zingiberaceae as Potential Plasmodium falciparum Lactate Dehydrogenase (PfLDH) Enzyme Inhibitors.
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引用次数: 0
Abstract
Malaria continues to be a major public health issue in a number of countries, particularly in tropical regions-the emergence of drug-resistant Plasmodium falciparum encourages new drug discovery research. The key to Plasmodium falciparum survival is energy production up to 100 times greater than other parasites, primarily via the PfLDH. This study targets PfLDH with natural bioactive compounds from the Zingiberaceae family through molecular docking and molecular dynamic studies. Sulcanal, quercetin, shogosulfonic acid C, galanal A and naringenin are the Top 5 compounds with a lower binding energy value than chloroquine, which was used as a control in this study. By binding to NADH and substrate binding site residues, the majority of them are expected to inhibit pyruvate conversion to lactate and NAD+ regeneration. When compared to sulcanal and control drugs, the molecular dynamics (MD) simulation study indicated that quercetin may be the most stable molecule when interacting with PfLDH.
期刊介绍:
Tropical Life Sciences Research (TLSR) formerly known as Journal of Bioscience seeks to publish relevant ideas and knowledge addressing vital life sciences issues in the tropical region. The Journal’s scope is interdisciplinary in nature and covers any aspects related to issues on life sciences especially from the field of biochemistry, microbiology, biotechnology and animal, plant, environmental, biomedical and pharmaceutical sciences. TLSR practices double blind peer review system to ensure and maintain the good quality of articles published in this journal. Two issues are published annually in printed and electronic form. TLSR also accepts review articles, experimental papers and short communications. The Chief Editor would like to invite researchers to use this journal as a mean to rapidly promote their research findings.