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Salim Salim, Salim
UIN Sumatera Utara
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Rational Design of Cyanopyridine Derivatives as PIM-1 Kinase Inhibitors: In Silico Studies of QSAR, ADMET, and Interaction Analysis Baari, Muhamad Jalil; Salim, Salim; Mbuli, Firnayanti
Jurnal Kimia Sains dan Aplikasi Vol 29, No 2 (2026): Volume 29 Issue 2 Year 2026
Publisher : Chemistry Department, Faculty of Sciences and Mathematics, Diponegoro University

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.14710/jksa.29.2.82-100

Abstract

Breast cancer is one of the most prevalent diseases among women and ranks among the top five leading causes of cancer-related deaths worldwide. Current therapeutic approaches remain suboptimal in addressing the highly aggressive progression of cancer cells. A simple method to initiate the drug discovery process is Quantitative Structure-Activity Relationship (QSAR) analysis. Previous experimental studies have reported that cyanopyridine derivatives exhibit potent inhibitory effects on PIM-1 kinase, a key regulator in MCF-7 human breast cancer cells. In this study, we performed QSAR analysis on structurally modified cyanopyridine derivatives to design novel anti-breast cancer agents. The research methodology included: (1) molecular geometry optimization using the PM3 semi-empirical method, (2) calculation of QSAR descriptors (hydrophobic, electronic, and steric parameters), and (3) rational molecular design based on the derived QSAR model. Optimizations and calculations were performed using HyperChem software. Multiple Linear Regression (MLR) analysis and external validation generated the best QSAR equation for Model 1: log (1/IC50) = 151.273 + 1884.726qC1 − 4663.478qC4 + 5431.564qC5 + 1501.074qN7 + 592.015qO10. This model exhibits better core statistical metrics, with an R = 0.868, R2 = 0.753, SEE = 0.272, R2ext = 0.9342, and Q2ext = 0.8717. In addition, statistical parameters of the Y-scrambling test indicate the robustness of the best QSAR model (average Rscramble = 0.3881; average R2scramble = 0.1558). A promising drug candidate was identified based on antiproliferative activity predicted by the best QSAR model. A subsequent in silico evaluation comprehensively assessed their pharmacokinetic and toxicity profiles. The results revealed that synthesized and designed derivatives successfully satisfied most critical pharmaceutical criteria. The pharmacokinetic profile of this compound was comparable to the native ligand (VRV), as well as established reference drugs like tamoxifen and doxorubicin. 2-[4-(5-Cyano-6’-fluoro-1-methyl-6-oxo-1,6-dihydro-[2,3’]bipyridinyl-4-yl)-2-methoxy-phenoxy]-N-phenyl-acetamide (8M) was considered the best potential drug candidate due to its high anti-breast cancer efficacy and relatively low toxicity. The molecular docking study demonstrates that the binding affinity of the designed cyanopyridine derivatives for the PIM-1 kinase receptor was in the range of −9.5 to −9.7 kcal·mol−1, which is comparable to that of doxorubicin (10.0 kcal·mol−1). Moreover, these values surpass the binding affinity of the native ligand (9.2 kcal·mol−1) and tamoxifen (8.0 kcal·mol−1). This finding was further corroborated by molecular dynamics simulations, which demonstrated the stability of the interactions. Therefore, these designed compounds have potential as novel anti-breast cancer drugs.
Ai–Blockchain-Enabled Halal Traceability for Cross-Border Certification Harmonization: A Framework for Digital Halal Assurance Marianingsih, Ita; Salim, Salim; Mijinyawa, Sadiq Ibrahim
Lan Tabur: JURNAL EKONOMI SYARIAH Vol. 7 No. 2 (2026): In Progress (March)
Publisher : LAN TABUR: Jurnal Ekonomi Syariah The Islamic University of KH. Achmad Muzakki Syah Jember, East Java. Jember Jln. Manggar Gebang Poreng 139A Patrang Jember Jawa Timur

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.53515/lt.v7i2.165

Abstract

This study addresses the increasing complexity of cross-border halal trade, where fragmented certification regimes and differing regulatory and fiqh-based approaches raise verification costs and weaken trust. The purpose of this research is to develop and evaluate a digital halal assurance framework that enables Artificial Intelligence (AI)–blockchain halal traceability to support cross-border certification harmonization by making compliance evidence interoperable, verifiable, and auditable. The study uses a qualitative multiple-case design involving regulators, certification bodies and auditors, manufacturers and suppliers, logistics providers, and laboratories. Data were collected through document analysis, semi-structured interviews, and expert review workshops, and analyzed using thematic analysis with cross-case synthesis to derive design requirements. Results show that harmonization relies on institutional arrangements for recognizing evidence; three outputs are pivotal: a shared minimum evidence baseline, a rule-based and updateable equivalence mapping, and a trust registry with accountability and revocation oversight. These elements also shape system architecture toward permissioned consortium governance. Interoperability is the main bottleneck because evidence is dispersed across heterogeneous formats; a minimum data set, selective disclosure, and a hybrid off-chain/on-chain architecture with standardized interfaces and schema versioning are needed to reduce manual reconciliation. Blockchain functions as an evidence engine that anchors audit trails, integrity proofs, and revocation-aware verification via smart contracts. The study concludes that harmonization requires aligning governance, data standards, and evidence mechanisms, and recommends phased implementation and support measures to avoid excluding small and medium enterprises.
Co-Authors Abdin Abdul Aziz Abdullah Abdullah Abelia, Abelia Agung Sugeng Widodo Aisyah Aisyah Ali, Maryam Amry, Intan Wardany Ranat Angraeni, Netty Aries Musnandar Arvyaty, Arvyaty Aspar, Muhammad Aswad Eka Putera Aulia, Fina Azis, Sumarno Badaron, St Fauziah Bulawan, Sriwana Dalimunthe, Aissyahkila Nazwa Darmawati Darmawati DIDIK PURWANTO Djafar, Ratna Dorce Banne Pabunga, Dorce Banne Dwi Ophi Ramadhan Eka Ariyati Ervina, Tri Fadhilah, Affan Fajriah, Nurul Fardina, Fardina Febrian, Rio Fhitriansyah, Iqbal Fita Sari, Fita Hanafi Ashad Hanifa, Imam Abu Hendra Nelva Saputra Heriyanti Rukka Herna, Herna Hidayat, Afifah Nur Idhayani, Nurul Ikman, Ikman Indriyanto, Kristiawan Isini, La Ismawati, Iis Isra, Mohamad Kadir Kadir Kasusilaningrum, Tyas Ken Akya Aruna Bintang Kodirun M Rusdi Marianingsih, Ita Maricar, Muhammad Husni Mbuli, Firnayanti Mijinyawa, Sadiq Ibrahim Moch. Ardyan Aviansyah Mohamad Salam Muhamad Jalil Baari Muhammad Sudia Mursidin T, Mursidin Musawwir, Musawwir Musayyadah Tis’in Nadia, Zahra Nanik Ulfa, Nanik Ningrum Astriawati Nirma Nirma Nur Afni Nur Amanah, Lisa Nur Haeni Nur Hasanah Nur, Wahyudin Nurhaliza Nurhayati Nurhayati Nurhayati Nurlela Juliasari Page, Muhammad Taufik Pandjaitan, Manahan Budiarto Pasaribu, Zulfikar Prajono, Rahmad Pratama, Wegig Purwanto, Deni Putri, Aninda Dyah Hayu Pinasti Rahayu, Emi Rahmadiana, Rahmadiana Rahmawati, Eis Ramadhani, Awalia Rimawati, Iqbal Lina Rizkiansyah, Nuradha Roni Hermawan, Roni Safitri, Andi Saidy, Hamdy Nur Sartika Sari Seppewali, Andi Simal, Muh. Rizal Suhar, Suhar Suhari, Y Sulistiyowati, Amin Sulistyowati, Amin Sutanto, Vinna Waty Sy, Syamhadi Syafaruddin Syafaruddin Tambunan, Putri Zaskia Tanjung, Marisha Rahmani Tinggapy, Hasanudin Ulfa, Siti Syahyidatul Vidiarto, Rizki Agung Waris Wibowo Wisnumurti . Wiwit, Hari Yanti, Reski Wahyu Yokhebed Yokhebed Yusuf, Andi M. Zibran, Rifaldi