Molecular Dynamics Simulation and Analysis of some Ligands on Var2csA Target

Ifeanyichukwu Okeke, Tanko Ishaya and Afolabi Eo
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Ifeanyichukwu Okeke: Afinity Biosciences Concern, Jos, Plateau State, Nigeria
Tanko Ishaya: Department of Computer Science, University of Jos, Nigeria
Afolabi Eo: Department of Pharmaceutical and Medicinal Chemistry, University of Jos, Nigeria

Novel Approaches in Drug Designing & Development, 2020, vol. 5, issue 4, 63-84

Abstract: Prevalence of malaria during pregnancy and the spate of drug resistance by malaria parasites have constantly impacted maternal, perinatal and neonatal outcomes, especially in sub-Saharan Africa. Inhibiting binding; or displacement of bound infected erythrocytes from the placenta as an adjunct treatment or vaccine for malaria was considered an option towards ending pregnancy associated malaria in this study. Molecular modeling and toxicity predictors used in this study indicated that among the ligands screened, IH3 had the lowest binding energy of -9.8Kcal/mol while var2csA had -2.8Kcal/mol. Var2csA is parasite’s adhesive protein. It was also observed that out of the 90 ligands (binding affinity range -9.8 to -1.0 Kcal/mol) screened, IH3 (-9.8Kcal/mol), FAD (-8.4 Kcal/mol), NDP (-8.2 Kcal/mol), A5A (-8.2 Kcal/mol), ABO (-8.1 Kcal/mol), IH2 (-7.8 Kcal/mol), 2RT (-7.7 Kcal/mol), CRO (-7.7 Kcal/mol) and IH1 (-7.7 Kcal/mol) appear to be the most promising lead compounds to occupy var2csA binding pocket in pCSA in order to prevent adhesion of malaria infected erythrocytes to the placenta. SwissADME and Molinspiration Cheminformatics for LogP (mean of 1.07 and range of -2.79 to 4.18) of the lead compounds showed no correlations between lipophilicity and interaction with receptors. Of all the compounds selected for analysis, only ABO and 2RT exhibited drug-like properties based on Ghose, Lipinski and Veber filters. The data therefore suggests that IH3, FAD, NDP, A5A, ABO, IH2, 2RT, CRO, IH1 and var2csA make favourable lead candidates for targeting pCSA and therefore require further in vitro and in vivo evaluations.

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Date: 2020
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Persistent link: https://EconPapers.repec.org/RePEc:adp:jnapdd:v:5:y:2020:i:4:p:63-84

DOI: 10.19080/NAPDD.2020.05.555666

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