2D-Qsar model using pls method for anti-malarial activities of anti-Haemozoin compounds
DOI:
https://doi.org/10.61591/jslhu.18.290Keywords:
Antimalarial; Anti-haemozoin; In silico; 2D-QSAR.Abstract
Databases used in 2D-QSAR model included 592 compounds with a wide variety of derivatives. Of these, 132 compounds were derivatives of quinolin, 75 compounds of benzimidazole and 100 compounds were from the University of Tokyo Library. Building 2D-QSAR models used the partial least squares algorithm (PLS) in MOE 2014.09 software. Three 2D-QSAR models were built based on 2D molecular descriptors parameters with R2, Q2, RMSE, CCC values which were respectively 0,79; 0,76; 0,20; 0,88 for QSAR model derivatives of quinolin (1); 0,79; 0,73; 0,10; 0,88 for QSAR model derivatives of benzimidazole (2) and 0,79; 0,76; 0,13; 0,88 for QSAR model of compounds from the University of Tokyo Library (3). Virtual screening from 57423 compounds of TCM database by three 2D-QSAR models showed that 228 compounds (IC50 ≤ 10 µM) corresponded with the model (1), 5252 compounds (IC50 ≤ 10 µM) corresponded with the model (2), 313 compounds (IC50 ≤ 15 µM) corresponded with the model (3) having highly anti-haemozoin activities.
References
Marsh, Kevin, et al. "Development of WHO recommendations for the final phase of elimination and prevention of re-establishment of malaria." The American Journal of Tropical Medicine and Hygiene 110.4 Suppl (2024): 3.
DOI: https://doi.org/10.4269/ajtmh.22-0768
Gerth-Guyette, Emily, et al. "Assessing the operational feasibility of integrating point-of-care G6PD testing into Plasmodium vivax malaria management in Vietnam." Pathogens 12.5 (2023): 689.
DOI: https://doi.org/10.3390/pathogens12050689
Quang, Huynh Hong, et al. "Multidrug-resistant Plasmodium falciparum parasites in the Central Highlands of Vietnam jeopardize malaria control and elimination strategies." Antimicrobial Agents and Chemotherapy 65.4 (2021): 10-1128.
DOI: https://doi.org/10.1128/aac.01639-20
Pandey, Amit V., et al. "Mechanism of malarial haem detoxification inhibition by chloroquine." Biochemical Journal 355.2 (2001): 333-338.
DOI: https://doi.org/10.1042/bj3550333
Mosaddeque, Farhana, et al. "Prediction model for antimalarial activities of hemozoin inhibitors by using physicochemical properties." Antimicrobial Agents and Chemotherapy 62.5 (2018): 10-1128.
DOI: https://doi.org/10.1128/aac.02424-17
Sharma, Bharvi, et al. "Quinoline‐based heterocyclic hydrazones: Design, synthesis, anti‐plasmodial assessment, and mechanistic insights." Chemical Biology & Drug Design 101.4 (2023): 829-836.
DOI: https://doi.org/10.1111/cbdd.14185
Chen, Calvin Yu-Chian. TCM Database@ Taiwan: the world's largest traditional Chinese medicine database for drug screening in silico. PloS one, 2011, 6.1: e15939.
DOI: https://doi.org/10.1371/journal.pone.0015939
Vijayaraghavan, Shilpa, and Supriya Mahajan. "Docking, synthesis and antimalarial activity of novel 4-anilinoquinoline derivatives." Bioorganic & medicinal chemistry letters 27.8 (2017): 1693-1697.
DOI: https://doi.org/10.1016/j.bmcl.2017.03.005
Andayi, Warren Andrew, Timothy J. Egan, and Kelly Chibale. "Kojic acid derived hydroxypyridinone–chloroquine hybrids: Synthesis, crystal structure, antiplasmodial activity and β-haematin inhibition." Bioorganic & Medicinal Chemistry Letters 24.15 (2014): 3263-3267.
DOI: https://doi.org/10.1016/j.bmcl.2014.06.012
Andayi, Warren A., et al. "Synthesis, antiplasmodial activity, and β-hematin inhibition of hydroxypyridone–chloroquine hybrids." ACS medicinal chemistry letters 4.7 (2013): 642-646.
DOI: https://doi.org/10.1021/ml4001084
Fong, Kim Y., Rebecca D. Sandlin, and David W. Wright. "Identification of β-hematin inhibitors in the MMV Malaria Box." International Journal for Parasitology: Drugs and Drug Resistance 5.3 (2015): 84-91.
DOI: https://doi.org/10.1016/j.ijpddr.2015.05.003
Saify, Zafar Saied, et al. "New benzimidazole derivatives as antiplasmodial agents and plasmepsin inhibitors: synthesis and analysis of structure–activity relationships." Bioorganic & medicinal chemistry letters 22.2 (2012): 1282-1286.
DOI: https://doi.org/10.1016/j.bmcl.2011.10.018
Sandlin, Rebecca D., et al. "Identification of β-hematin inhibitors in a high-throughput screening effort reveals scaffolds with in vitro antimalarial activity." International Journal for Parasitology: Drugs and Drug Resistance 4.3 (2014): 316-325.
DOI: https://doi.org/10.1016/j.ijpddr.2014.08.002
Wicht, Kathryn J., et al. "Identification and SAR evaluation of hemozoin-inhibiting benzamides active against Plasmodium falciparum." Journal of medicinal chemistry 59.13
(2016): 6512-6530.
DOI: https://doi.org/10.1021/acs.jmedchem.6b00719
Chao, Wen-Wan, and Bi-Fong Lin. "Bioactivities of major constituents isolated from Angelica sinensis (Danggui)." Chinese medicine 6.1 (2011): 1-7.
DOI: https://doi.org/10.1186/1749-8546-6-29
Irungu, Beatrice N., et al. "Antiplasmodial and cytotoxic activities of the constituents of Turraea robusta and Turraea nilotica." Journal of ethnopharmacology 174 (2015): 419-425.
