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Anti-Parasitic Drug Discovery Against Babesia microti by Natural Compounds

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dc.contributor.author Akash, Shopnil
dc.contributor.author Hosen, Md. Eram
dc.contributor.author Mahmood, Sajjat
dc.contributor.author Supti, Sumaiya Jahan
dc.contributor.author Kumer, Ajoy
dc.contributor.author Sultana, Shamima
dc.contributor.author Jannat, Sultana
dc.contributor.author Bayıl, Imren
dc.contributor.author Nafidi, Hiba-Allah
dc.contributor.author Jardan, Yousef A. Bin
dc.contributor.author Mekonnen, Amare Bitew
dc.contributor.author Bourhi, Mohammed
dc.date.accessioned 2024-04-25T08:29:48Z
dc.date.available 2024-04-25T08:29:48Z
dc.date.issued 2023-08-16
dc.identifier.uri http://dspace.daffodilvarsity.edu.bd:8080/handle/123456789/12157
dc.description.abstract Tick-borne Babesiosis is a parasitic infection caused by Babesia microti that can infect both animals and humans and may spread by tick, blood transfusions, and organ transplantation. The current therapeutic options for B. microti are limited, and drug resistance is a concern. This study proposes using computational drug design approaches to find and design an effective drug against B. microti. The study investigated the potentiality of nine natural compounds against the pathogenic human B. microti parasite and identified Vasicinone and Evodiamine as the most promising drugs. The ligand structures were optimized using density functional theory, molecular docking, molecular dynamics simulations, quantum mechanics such as HOMO-LUMO, drug-likeness and theoretical absorption, distribution, metabolism, excretion, and toxicity (ADMET), and pharmacokinetics characteristics performed. The results showed that Vasicinone (-8.6 kcal/mol and -7.8 kcal/mol) and Evodiamine (-8.7 kcal/mol and -8.5 kcal/mol) had the highest binding energy and anti-parasitic activity against B. microti lactate dehydrogenase and B. microti lactate dehydrogenase apo form. The strongest binding energy was reported by Vasicinone and Evodiamine; the compounds were evaluated through molecular dynamics simulation at 100 ns, and their stability when they form complexes with the targeted receptors was determined. Finally, the pkCSM web server is employed to predict the ADMET qualities of specific molecules, which can help prevent negative effects that arise from taking the treatment. The SwissADME web server is used to assess the Lipinski rule of five and drug-likeness properties including topological polar surface area and bioavailability. The Lipinski rule is used to estimate significant drug-likeness. The theoretical pharmacokinetics analysis and drug-likeness of the selected compounds are confirmed to be accepted by the Lipinski rule and have better ADMET features. Thus, to confirm their experimental value, these mentioned molecules should be suggested to carry out in wet lab, pre-clinical, and clinical levels. en_US
dc.language.iso en_US en_US
dc.publisher Europe Pub Med Central en_US
dc.subject Organ transplantation en_US
dc.subject Dynamics simulation en_US
dc.subject Fluid dynamics en_US
dc.title Anti-Parasitic Drug Discovery Against Babesia microti by Natural Compounds en_US
dc.title.alternative An Extensive Computational Drug Design Approach en_US
dc.type Article en_US


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