Modelling Quantitative Structure-Activity Relationships of Derivatives 1,4-Dihydropiridine as Breast Anticancer using AM1 Methode

Fajriah Azra

This study was conducted with the aim of determining the quantitative relatonship between structure and breast anticancer activity (QSAR) of 1,4-Dihydropiridin derivative compounds. The methode applied was semi-empirica method AM1 (Austin Model) with the help of Hyperchem pro ver 8.0 program. Data analyzed using the SPSS Pro version 24.0 program with a correlation analysis approach and multilinear regression using the the backward method. The result produced an QSAR equation that describes the quantitative relationship between structure and biological activity (IC₅₀), which is expressed in the form of an equation:

Log IC₅₀= -750.861 – (76.775*qC₄) + (89.859*qC₆) + (48.710*qN₈) – (365.367*qC₉) + (118.989*molar refractivity) – (59.019*E_HOMO) + (18.911*E_LUMO) + (1.407*dipole moment)

N= 15, R=0.998; R² = 0.997; Adjusted R² =0.978; SEE=0.19038; sig=0.019; PRESS= 0.004.

The results showed that the descriptors that significantly affect the breast anticancer activity of 1,4-Dihydropyridine derived compounds are qC₄, qC₆, qN₈, qC₉, qN₁₆, qC₁₉, qC₂₁, Log P, molar refractivity, E_HOMO, E_LUMO, and dipole moment.

Molecular Insights into Acne Vulgaris: A Multi-Omics Approach Towards Precision Medicine

Hartanti Dian Ikawati, Fadilah, Fitria Agustina

Acne vulgaris is a common dermatological condition that has long been a subject of medical research due to its significant impact on quality of life. Despite advance in acne research, the complexity of its pathogenesis remains incompletely understood. The emergence of omics technologies, including genomics, transcriptomics, proteomics, and metabolomics, provides new perspectives for deciphering the molecular mechanisms underlying acne vulgaris. Omics technologies offer a comprehensive view of biological systems, enabling the analysis of complex interactions between genes, proteins, and metabolites in acne development. Bioinformatics plays a crucial role in processing large-scale omics data, transforming complex datasets into clinically meaningful biological insights. The application of multi-omics approaches has significantly enhanced our understanding of acne vulgaris pathogenesis. Omics-based research in acne vulgaris paves the way for precision medicine in acne management. By integrating omics data with clinical information, clinicians can develop more personalized and effective strategies for acne diagnosis and treatment. This approach facilitates the identification of novel biomarkers, a deeper understanding of pathological pathways, and the development of targeted therapeutic strategies.

EKSAKTA: Berkala Ilmiah Bidang MIPA

Modelling Quantitative Structure-Activity Relationships of Derivatives 1,4-Dihydropiridine as Breast Anticancer using AM1 Methode

Molecular Insights into Acne Vulgaris: A Multi-Omics Approach Towards Precision Medicine