Analysis of Quantitative Structure-Activity Relationship (QSAR) Of 1,8-Napthalymide-4-Aminoquinoline Derivatives as Antimalarial Compounds

Ika Nur Fitriani; Muhammad Sholahudin; Adi Tiara Zikri

doi:10.21580/wjc.v5i2.13412

Analysis of Quantitative Structure-Activity Relationship (QSAR) Of 1,8-Napthalymide-4-Aminoquinoline Derivatives as Antimalarial Compounds

* - Universitas Islam Negeri Walisongo Semarang, Indonesia

- Department of Chemistry, Faculty of Science and Technology, Universitas Islam Negeri Walisongo Semarang, Indonesia

- Department of Material Science and Engineering, Chonnam National University, Republic of Korea, Korea, Republic of

(*) Corresponding Author

DOI: 10.21580/wjc.v5i2.13412

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QSAR analysis from derivative compounds of 1,8-naphthalimide-4-aminoquinoline has been carried out with the aim of knowing the quantitative relationship between structure and activity based on the log IC50 value. The modelling was made with two dimensions and geometric optimization is carried out. The AM1 semi-empirical method was used to optimize the geometry of the total energy of 25 compounds. The descriptors in the QSAR calculation were dipole moment, atomic net charge, ELUMO, EHOMO, SAG, SAA, hydration energy, polarizability, and log P. The descriptors were used to find quantitative equations of the relationship between the structure and antimalarial activity.

Keywords: AM1; antimalarial; QSAR; 1,8-naphthalimide-4-aminoquinoline; derivative compounds

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