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Antimalarial Drug Discovery Against Malaria Parasites Through Haplopine Modification

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dc.contributor.author Akash, Shopnil
dc.contributor.author Abdelkrim, Guendouzi
dc.contributor.author Bayil, Imren
dc.contributor.author Hosen, Md Eram
dc.contributor.author Mukerjee, Nobendu
dc.contributor.author Shater, Abdullah F.
dc.contributor.author Saleh, Fayez M.
dc.contributor.author Albadrani, Ghadeer M.
dc.contributor.author Al-Ghadi, Muath Q.
dc.contributor.author Abdel-Daim, Mohamed M.
dc.contributor.author Tok, Tuğba Taşkin
dc.date.accessioned 2024-04-27T05:08:32Z
dc.date.available 2024-04-27T05:08:32Z
dc.date.issued 2023-08-24
dc.identifier.uri http://dspace.daffodilvarsity.edu.bd:8080/handle/123456789/12163
dc.description.abstract The widespread emergence of antimalarial drug resistance has created a major threat to public health. Malaria is a life-threatening infectious disease caused by Plasmodium spp., which includes Apicoplast DNA polymerase and Plasmodium falciparum cysteine protease falcipain-2. These components play a critical role in their life cycle and metabolic pathway, and are involved in the breakdown of erythrocyte hemoglobin in the host, making them promising targets for anti-malarial drug design. Our current study has been designed to explore the potential inhibitors from haplopine derivatives against these two targets using an in silico approach. A total of nine haplopine derivatives were used to perform molecular docking, and the results revealed that Ligands 03 and 05 showed strong binding affinity compared to the control compound atovaquone. Furthermore, these ligand-protein complexes underwent molecular dynamics simulations, and the results demonstrated that the complexes maintained strong stability in terms of RMSD (root mean square deviation), RMSF (root mean square fluctuation), and Rg (radius of gyration) over a 100 ns simulation period. Additionally, PCA (principal component analysis) analysis and the dynamic cross-correlation matrix showed positive outcomes for the protein-ligand complexes. Moreover, the compounds exhibited no violations of the Lipinski rule, and ADMET (absorption, distribution, metabolism, excretion, and toxicity) predictions yielded positive results without indicating any toxicity. Finally, density functional theory (DFT) and molecular electrostatic potential calculations were conducted, revealing that the mentioned derivatives exhibited better stability and outstanding performance. Overall, this computational approach suggests that these haplopine derivatives could serve as a potential source for developing new, effective antimalarial drugs to combat malaria. However, further in vitro or in vivo studies might be conducted to determine their actual effectiveness. en_US
dc.language.iso en_US en_US
dc.publisher Europe Pub Med Central en_US
dc.subject Pathogenesis en_US
dc.subject DNA polymerase en_US
dc.subject Diseases en_US
dc.title Antimalarial Drug Discovery Against Malaria Parasites Through Haplopine Modification en_US
dc.title.alternative An Advanced Computational Approach en_US
dc.type Article en_US


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