Daratu Eviana Kusuma Putri, Harno Dwi Pranowo, Anugrah Ricky Wijaya, Novia Suryani, Maisari Utami, Artania Adnin Tri Suma, Woo Jin Chung, Saeedah Musaed Almutairi, Dina S. Hussein, Rabab Ahmed Rasheed, Venkatalakshmi Ranganathan
Objectives: The objective of this work was to predict anti-colon and anti-hepatoma cancer activity of newly designed substituted 4-anilino coumarin derivatives using quantitative structure–activity relationship (QSAR). Methods: The optimization of the derivatives including molecular and electronic properties data to generate the QSAR were resulted from H-GGA DFT/BPV86 method calculation combined with Hartree-Fock 6-31G basis set. The QSAR models were delivered in multiple linear regression (MLR) and the drug design was accomplished by considering the descriptors constructing the best QSAR models for each biological activity. Results: This research accomplished two best validated QSAR models for predicting anti-colon cancer and anti-hepatoma activities of substituted 4-anilino coumarin derivatives. There were 17 of newly designed substituted 4-anilino coumarin derivatives which their anticancer activity (Log IC50) were predicted using our both QSAR models. The QSAR predictions inform that the compound 25 and compound 19 have the best predicted anti-colon cancer and anti-hepatoma activities, respectively. Conclusion: The results revealed that this approach can be used to assist in the action of anticancer drug discovery. Moreover, the retrosynthesis analysis of both compounds are also explained in a logic reverse of organic synthetic steps through Knoevenagel and Perkin reactions. © 2022 The Author(s)
Department of Chemistry, Universitas Negeri Malang (UM) or State University of Malang, Jl. Semarang 5 Malang, 65145, Indonesia; Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Gadjah Mada, Jl. Sekip Utara, Yogyakarta, 55281, Indonesia; Department of Chemistry, Universitas Islam Negeri Mataram, Jl. Gajah Mada No. 100, Mataram, 83116, Indonesia; Department of Chemistry, Universitas Islam Indonesia, Jl. Kaliurang km. 14.5, Sleman, 55584, Indonesia; Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Universitas Gadjah Mada, Jl. Sekip Utara, Yogyakarta, 55281, Indonesia; Department of Environmental Energy and Engineering, Kyonggi University, Youngtong-Gu, Gyeonggi-Do, Suwon, 16227, South Korea; Department of Botany and Microbiology, College of Science, King Saud University, Riyadh, 11451, Saudi Arabia; Department of Chemistry, College of Sciences and Health, Cleveland State University, Cleveland, 44115, United States; Histology & Cell Biology Department, Faculty of Medicine, King Salman International University, South Sinai, Egypt; Faculty of Pharmaceutical Sciences, UCSI University, 56000 Cheras, Kulala Lumpur, Malaysia