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

Authors

  • Ika Nur Fitriani Universitas Islam Negeri Walisongo Semarang
  • Muhammad Sholahudin Department of Chemistry, Faculty of Science and Technology, Universitas Islam Negeri Walisongo Semarang
  • Adi Tiara Zikri Department of Material Science and Engineering, Chonnam National University, Republic of Korea

DOI:

https://doi.org/10.21580/wjc.v5i2.13412

Keywords:

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

Abstract

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.

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Author Biographies

Ika Nur Fitriani, Universitas Islam Negeri Walisongo Semarang

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

Muhammad Sholahudin, Department of Chemistry, Faculty of Science and Technology, Universitas Islam Negeri Walisongo Semarang

Department of Chemistry, Faculty of Science and Technology

Adi Tiara Zikri, Department of Material Science and Engineering, Chonnam National University, Republic of Korea

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

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Published

2022-12-25

Issue

Vol. 5 No. 2 (2022): Walisongo Journal of Chemistry

Section

Articles

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