QSAR and Ab Initio studies of quinolon-4(1H)-imine derivatives as antimalarial agents
DOI:
https://doi.org/10.29303/aca.v4i1.39Keywords:
Antimalaria, Ab initio, QSAR StudyAbstract
Malaria is still the most dangerous disease threat in the world, including in Indonesia. In Indonesia, it is estimated that there are 20 million cases of malaria per year. Malaria resistance to conventional drugs requires the search for new antimalarial drugs. Molecular modeling can be a solution to these problems. An activity study of 22 quinolone-4 (1H) -imine derivatives as antimalarials was carried out using the QSAR Quantitative Structure-Activity Relationship method. The electronic and molecular descriptors were obtained from the Hartree-Fock HF / 6-31G ab initio calculation. The multiple linear regression (MLR) method was used to construct the QSAR model. The best QSAR models produced are: pEC50 = -4,177 + (37,902 x qC3) + (171,282 x qC8) + (9,061 x qC10) + (125,818 x qC11) + (-149,125 x qC17) + (191,623 x qC18), with statistical parameters, n = 22; r2 = 0,910; SEE = 0,171; Fhit/Ftab = 4,510 dan PRESS = 0,697. The best QSAR equation model can be used as a reference for designing and predicting the antimalarial activity of Quinolon-4 (1H) -imine derivatives which have higher activity than the previous one
Downloads
Metrics
Downloads
Published
How to Cite
Issue
Section
License
Copyright (c) 2021 Jafar La Kilo, Akram La Kilo, Saprizal Hadisaputra, Saprini Hamdiani
This work is licensed under a Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International License.
Authors who publish with ACA: Acta Chimica Asiana agree to the following terms:
- Authors retain copyright and grant the journal right of first publication with the work simultaneously licensed under a Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International License. This license allows authors to use all articles, data sets, graphics, and appendices in data mining applications, search engines, web sites, blogs, and other platforms by providing an appropriate reference. The journal allows the author(s) to hold the copyright without restrictions and will retain publishing rights without restrictions.
- Authors are able to enter into separate, additional contractual arrangements for the non-exclusive distribution of the journal's published version of the work (e.g., post it to an institutional repository or publish it in a book), with an acknowledgement of its initial publication in ACA: Acta Chimica Asiana.
- Authors are permitted and encouraged to post their work online (e.g., in institutional repositories or on their website) prior to and during the submission process, as it can lead to productive exchanges, as well as earlier and greater citation of published work (See The Effect of Open Access).
