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Studi Teoritis Derivat 4,5-Difenil Imidazol Sebagai Inhibitor Korosi Besi dengan Teori Fungsi Kerapatan (DFT) Baari, Muhamad Jalil; Alif, Alfiah; Kurniawan, Muhammad Akbar S; Finarisnawati, Finarisnawati
Al-Kimia Vol 12 No 1 (2024): JUNE
Publisher : Study Program of Chemistry - Alauddin State Islamic University of Makassar

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.24252/al-kimia.v12i1.43475

Abstract

Corrosion is a severe problem in the petroleum industry. The use of corrosion inhibitors is an effort to reduce the corrosion rate on metal materials. This study used the computational chemistry approach to investigate the corrosion inhibition performances of 4,5-diphenyl imidazole and its derivatives with additional substituents, for instance, electron acceptors and electron donors. Geometry optimizations and calculations of molecular frontier orbital energies were conducted using density functional theory (DFT) in the aqueous phase. These frontier orbital energy values were used to determine other reactivity and stability parameters, such as band gap energy, electron affinity, ionization potential, chemical hardness, chemical softness, number of electron transfers, chemical potential, nucleophilicity, electrophilicity, electronegativity, back donation energy, and interaction energy. Electrostatic potential, Mulliken atomic charge, and theoretical inhibition efficiency of 4,5-diphenyl imidazole derivatives were also determined. Generally, the presence of electron donor substituents theoretically increases corrosion inhibitors. The 4,5-diphenyl imidazole with –NH2 substituent is a better derivative than others based on several reactivity and stability parameters due to adding adsorption centers. Therefore, it can increase the performance of 4,5-diphenyl imidazole as a corrosion inhibitor. The adsorption behaviors of 4,5-diphenyl imidazole and its derivatives on Fe(100) surfaces were investigated using molecular dynamics simulation. The binding energies of three types of inhibitors on the Fe surface of studied inhibitors followed the order: D–NH2 > 4,5-diphenyl imidazole (D) > D–NO2. This ranking obtained is consistent with the theoretical inhibition efficiency.
Pelatihan Asisten Praktikum Laboratorium Kimia Program Studi Kimia Fakultas Sains Dan Teknologi Universitas Sembilanbelas November Kolaka Alif, Alfiah; Megawati, Megawati; Anindita, Faradisa; Baari, Muhamad Jalil; Agusriyadin; La Na’ani; Kurniawan, Muhammad Akbar S.; Mubarak, Azhar Aras
Journal Of Human And Education (JAHE) Vol. 5 No. 1 (2025): Journal of Human And Education (JAHE)
Publisher : Universitas Pahlawan Tuanku Tambusai

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.31004/jh.v5i1.2183

Abstract

Program Studi kimia merupakan salah satu program studi Fakultas Sains dan Teknologi di Universitas Sembilanbelas November Kolaka. Dalam pelaksanaan tridarma perguruan tinggi suatu perguruan tinggi ataupun prodi yang berada pada level operasional yang membutuhkan suatu kegiatan-kegiatan yang memberikan motivasi dalam memberikan arahan khususnya dalam melakukan penelitian. Pelatihan asisten praktikum ini kami lakukan dengan harapan mampu memberikan motivasi dan semangat kepada asisten dalam melaksanakan tugas sebagai asisten praktikum. Undang-undang Tahun 2012 mengatur tentang Pendidikan Tinggi mempunyai tujuan untuk mengembangkan potensi mahasiswa menjadi insan yang beriman, bertakwa kepada Tuhan yang Maha Esa, berakhlak mulia, sehat, berilmu, cakap, kreatif, mandiri, terampil, kompeten dan berbudaya untuk kepentingan bangsa dan negara. Adapun rangkaian acara kegiatan tersebut antara lain orientasi tata tertib laboratorium prodi kimia FST USN Kolaka, materi praktikum, pengenalan alat pelindung diri (APD), peralatan instrumen yang ada di laboratorium prodi kimia, pemaparan terkait sifat-sifat bahan yang umum digunakan di laboratorium serta mekanisme pelaksanaan praktikum. Pelatihan ini bertujuan untuk meningkatkan pengetahuan dan membekali asisten laboratorium dalam menjalankan tugas sebagai Asisten Praktikum Kimia
Investigation of Pharmacokinetics, Molecular Docking, and Dynamics of Xanthomicrol-Derived Compounds Against Various Mutated Proteins in Lung Cancer Cells Kurniawan, Muhammad Akbar S; Baari, Muhamad Jalil; Sabila, Laili Cahyani; Amin, Rana Triana
Indonesian Journal of Chemical Research Vol 13 No 1 (2025): Edition for May 2025
Publisher : Jurusan Kimia, Fakultas Sains dan Teknologi, Universitas Pattimura

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.30598/ijcr.2025.13-muh

Abstract

Lung cancer remains one of the leading causes of global mortality, primarily due to drug resistance and the adverse effects of conventional therapies. Therefore, the discovery of novel compounds that are both effective and safe is crucial for the development of alternative treatments. This study employed a computational approach to evaluate the therapeutic potential of Xanthomicrol-derived compounds targeting mutated proteins commonly associated with lung cancer. Four derivatives (u1a, u2a, u3a, and u4a) were assessed using pharmacokinetic (ADMET) predictions, molecular docking, and molecular dynamics simulations against ten mutated lung cancer-related proteins (1nq1, 1x2j, 4b3z, 4j97, 5l2q, 6pwa, 6usx, 7pgk, 7pgl, and 7r7k). ADMET predictions revealed that all compounds had good gastrointestinal absorption, did not cross the blood–brain barrier, and exhibited favourable safety profiles. Among them, compound u3a showed the highest binding affinity toward seven mutated proteins, with docking scores ranging from -5.9 to -9.4 kcal/mol. Molecular dynamics simulations further supported the stability of u3a protein interactions, indicated by low RMSF values and an optimal radius of gyration. These results suggest that u3a is a promising candidate for targeted lung cancer therapy and warrants further experimental validation.
Sosialisasi dan Pelatihan Pembuatan Eco Enzyme dari Sampah Organik Rumah Tangga di Desa Tanailandu, Kabupaten Buton Tengah Megawati , Megawati; Baari, Muhamad Jalil; Anindita, Faradisa; Alif, Alfiah; Agusriyadin, Agusriyadin; Na'ani, L.A.; Mbuli, Firnayanti; Nurmira, Nurmira; Waangkaali; Hairia, Warda; Kurniawan, Muhammad Akbar S.; Fazira, Yuli; Fitria Mukti, Elisa; Inda, Inda; Indriani, Windi
Journal Of Human And Education (JAHE) Vol. 4 No. 3 (2024): Journal of Human And Education
Publisher : Universitas Pahlawan Tuanku Tambusai

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.31004/jh.v4i3.993

Abstract

Kegiatan pengabdian kepada masyarakat (PkM) ini dilakukan sebagai upaya untuk meningkatkan pengetahuan dan keterampilan masyarakat dalam mengelola sampah organik yang berasal dari rumah tangga menjadi eco enzyme. Eco enzyme adalah cairan alami serbaguna hasil fermentasi dari campuran sisa sayuran/buah, gula, dan air. Kegiatan PkM dilakukan di desa Tanailandu Kecamatan Mawasangka Kabupaten Buton Tengah pada tanggal 01 Mei 2023, yang ditujukan kepada ibu rumah tangga yang tergabung dalam Kelompok Pemberdayaan Kesejahteraan Keluarga (PKK) Desa Tanailandu. Tujuan dari Pkm ini adalah untuk mentransfer pengetahuan dan teknik pengolahan sampah organik menjadi eco enzyme dan memotivasi masyarakat untuk berpartisipasi dalam pelestarian lingkungan. Pelaksanaan Pkm dilakukan melalui tiga tahapan yaitu observasi awal dan koordinasi dengan pemerintah Desa Tanailandu tentang pelaksanaan kegiatan, sosialisasi materi eco enzyme dan praktik pembuatan eco enzyme. Kegiatan PkM berlangsung dengan lancar yang ditandai dengan apresiasi dan antusiasme peserta ibu PKK Desa Tanailandu selama melaksanakan kegiatan pembuatan eco enzyme.
Edukasi Dan Pendampingan Uji Logam Berat Usaha Perkebunan Hidroponik Say Your Green Kolaka Sebagai Upaya Menjaga Keamanan Pangan Megawati, Megawati; Baari, Muhamad Jalil; Anindita, Faradisa; Alif, Alfiah; Agusriyadin, Agusriyadin; Na’ani, La; Risnawati, Fina; Apriliya, Ella; Mubarak, Azhar Aras
Jurnal Pengabdian kepada Masyarakat Nusantara Vol. 6 No. 4 (2025): Edisi Oktober - Desember
Publisher : Lembaga Dongan Dosen

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.55338/jpkmn.v6i4.7183

Abstract

Keamanan pangan merupakan aspek penting dalam mendukung kesehatan masyarakat, khususnya pada produk hortikultura yang dihasilkan melalui sistem hidroponik. Salah satu potensi risiko yang perlu diantisipasi adalah paparan logam berat yang dapat mencemari media tanam. Kegiatan pengabdian ini bertujuan untuk memberikan edukasi tentang bahaya logam berat pada sayuran hidroponik serta memberikan pendampingan uji logam berat pada pelaku usaha pertanian hidroponik Say Your Green di Kolaka. Metode yang digunakan meliputi penyuluhan interaktif berbasis media poster edukasi serta pengujian ekperimetal di laboratorium untuk analisis kadar logam timbal (Pb) pada salah satu komoditi sayuran segar hidroponik (seledri) menggunakan instrumentasi ICP-OES (Induktif Coupled Plasma Optical Emission Spectrometry). Hasil kegiatan pengabdian ini telah menunjukkan perkembangan yang cukup signifikan terkait wawasan logam berat pada pelaku usaha pertanian sayuran hidroponik terutama aspek regulasi dan pengujian logam berat pada sayuran. Hasil analisis logam berat pada sayuran hidroponik seledri kebun Say Your Green menunjukkan bahwa sampel yang dianalisis tidak mengandung logam berat Pb, sehingga produk sayuran hidroponik dari kebun Say Your Green relatif aman dikonsumsi. Dengan adanya edukasi dan pendampingan uji logam berat ini, diharapkan usaha hidroponik Say Your Green mampu menjaga kualitas produknya dan meningkatkan kepercayaan konsumen terhadap keamanan pangan yang dihasilkan.
Antioxidant activity of Eucheuma cottonii Seaweed Extracts from Central Mawasangka Waters Megawati, Megawati; Samaria, Siti; Baari, Muhammad Jalil
Jurnal Pijar Mipa Vol. 19 No. 4 (2024): July 2024
Publisher : Department of Mathematics and Science Education, Faculty of Teacher Training and Education, University of Mataram. Jurnal Pijar MIPA colaborates with Perkumpulan Pendidik IPA Indonesia Wilayah Nusa Tenggara Barat

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.29303/jpm.v19i4.6788

Abstract

Eucheuma cottonii is one type of seaweed that has the potential to be an antioxidant. This seaweed grows and is distributed in various waters of Indonesia, especially in Southeast Sulawesi. However, information regarding the antioxidant activity and the compound content of E. cottonii in this area is still limited. Therefore, this research aims to determine the compound and antioxidant activity profile in E. cottonii. The study used laboratory experimental methods. The research stages were preparation (seaweed sampling), extraction, qualitative phytochemical screening, and antioxidant assay. The initial identification of compounds using qualitative phytochemical screening methods with three extraction solvents: ethanol, ethyl acetate, and n-hexane. Meanwhile, the antioxidant test employed the DPPH (2,2-diphenyl-1-picrylhydrazyl) method. The results of qualitative phytochemical screening revealed that the seaweed extract of E. cottonii contains saponins, tannins, and terpenoids. The antioxidant assay using the DPPH method indicated that among the three extraction solvents used, ethanol extract exhibited a very strong antioxidant activity (with an IC50 of 30,036 ppm), compared to ethyl acetate extract (IC50 of 182,179 ppm) and n-hexane extract (IC50 of 641,454 ppm). This study concluded that E. cottonii seaweed has the potential to be developed as a source of natural antioxidants or raw material for the discovery of antioxidant medicines in the future.
Performance of Sediment Microbial Fuel Cells in Generating Electricity using Fish Wastewater and Shrimp Wastewater as a Nutrient and Their Effect on Waste Quality Alif, Alfiah; Jalil Baari, Muhamad; Febryanti, Amalyah
International Journal of Science, Technology & Management Vol. 4 No. 1 (2023): January 2023
Publisher : Publisher Cv. Inara

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.46729/ijstm.v4i1.673

Abstract

Sediment Microbial Fuel Cell (MFC) is a technology that can convert chemical energy into electrical energy through the process of nutrient degradation by microbes. Sediment taken from the bottom of shrimp ponds was added as a source of microbes, while fish and shrimp wastewater were used as a source of nutrients for microbes. This study aims to measure the performance of the SMFC system on fish effluent and shrimp effluent to produce bio-electricity while reducing the waste load. The research method was experimental laboratories. The treatment given was the different types of electrodes, namely zinc-copper and aluminum-copper. In addition, 0.2 M KMnO4 electrolyte solution was used. This study consisted of four stages: the manufacture of nutrients from fish and shrimp wastewater, the manufacture of a dual chamber MFC bioreactor, the measurement of electrical values, and the analysis of waste quality. Experiments were carried out for 30 days by measuring electricity every 24 hours. The average value of electricity generated in the nutrients of fish wastewater with Zn/Cu electrodes was 0.705 V and Al/Cu was 0.472 V. Meanwhile, the average value of electricity in shrimp wastewater nutrients with Zn/Cu electrodes was 0.630 V and Al/Cu was 0.625 V. The number of colonies after adding sediment in the shrimp wastewater sample were 8.9 x 106 CFU/mL, the fish wastewater sample was 9.5 x 106 CFU/mL. It indicates the presence of microorganisms that play a role in the SMFC system
Quantitative Structure-Activity Relationship, Pharmacokinetics, Drug-likeness, Toxicity, and Molecular Docking Studies of 4-N-(Methyl)-4-Aminoquinoline Derivatives as Antimalarial Compounds Baari, Muhamad Jalil; Hardiyanti, Devi
Makara Journal of Science Vol. 29, No. 4
Publisher : UI Scholars Hub

Show Abstract | Download Original | Original Source | Check in Google Scholar

Abstract

Antimalarial drug resistance has encouraged various innovations to develop novel drug compounds that are effective, feasible, and safe, adhering to health standards. One way to do that is by observing and predicting the biological activity of drug compounds using quantitative structure–activity relationship (QSAR) analysis. In this study, QSAR analysis was conducted on the 4-N-(methyl)-4-aminoquinoline derivatives, which effectively inhibit the growth of Plasmodium falciparum as a source of malaria. The research stages involved molecular structure modeling, molecular geometry optimization using the AM1 semi-empirical method, and QSAR descriptor calculations, including electronic (atomic charges (q), HOMO and LUMO energies, polarizability (α), and dipole moment (DM)), hydrophobic (log P), and steric (molecular weight (MW) and molecular refractivity (MR)) parameters. Optimizations and calculations were performed using the Hyperchem software version 8.0. Multiple linear regression (MLR) analysis and external validation generated the best QSAR equation for Model 5: Log (1/IC50) = 11.132 + 42.074qC1 + 853.716qC7 + 444.151qC8 − 1380.73qC9 + 12.577qC16 + 1.155E HOMO − 1.0LogP − 1.365DM. The design of the novel derivatives was based on the QSAR equation’s influential parameters. Subsequently, the pharmacokinetic, drug-likeness, and toxicity aspects were investigated using the SwissADME and ProTox web servers. The results showed that several types of derivative compounds that have been synthesized and designed fulfill these three aspects. Derivatives 1D and 1E with higher antimalarial activities tended to have good pharmacokinetic profiles and drug-like properties but had higher toxicity levels than the other derivatives. Compounds 1B and 1C have relatively lower antimalarial activity but more favorable toxicity profiles. Compound 1A was considered the best potential drug candidate because of its high antimalarial efficacy and relatively low toxicity. The binding affinity of the 4-N-(methyl)-4-aminoquinoline derivatives (−7.5 to −8.3 kcal/mol) with the PfDHODH receptor was close to its native ligand (−10.9 kcal/mol). This is corroborated by the stability and flexibility of PfDHODH-1A obtained from the molecular dynamics (MD) simulations. Therefore, these designed compounds have potential as novel antimalarial drugs.
Rational Design of Cyanopyridine Derivatives as PIM-1 Kinase Inhibitors: In Silico Studies of QSAR, ADMET, and Interaction Analysis Muhamad Jalil Baari; Salim Salim; Firnayanti Mbuli
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.
LC-MS/MS Metabolite Profiling of Meistera aculeata (Roxb.) Škorničk. & M.F. Newman (Susube) and Preliminary Brine Shrimp Lethality Screening Megawati Megawati; Muhamad Jalil Baari; Carla Wulandari Sabandar
JKPK (Jurnal Kimia dan Pendidikan Kimia) Vol 11, No 1 (2026): JKPK (Jurnal Kimia dan Pendidikan Kimia)
Publisher : Program Studi Pendidikan Kimia FKIP Universitas Sebelas Maret

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.20961/jkpk.v11i1.113611

Abstract

Meistera aculeata (Roxb.) Škorničk. & M.F. Newman is a species of the Zingiberaceae family distributed in Southeast Sulawesi, Indonesia, particularly in Konawe Regency. The fruits are traditionally consumed and used as a culinary spice by the Tolakinese community. However, information regarding its metabolite composition and biological activities remains limited. This study aimed to profile putative metabolites using LC–MS/MS and to evaluate preliminary lethality using the Brine Shrimp Lethality Test (BSLT). Dried powders of rhizomes, stems, leaves, and fruits were extracted by maceration with methanol. Metabolite annotation was performed using LC–MS/MS, while cytotoxic potential was assessed through BSLT. The analysis tentatively detected 13 metabolites dominated by flavonoids, phenylpropanoids, and terpenoids. Methanol extracts of rhizomes, stems, leaves, and fruits showed toxic activity with LC₅₀ values of 56.6 ± 9.9, 70.1 ± 8.1, 71.6 ± 9.3, and 115.5 ± 13.5 μg/mL, respectively, compared with K₂Cr₂O₇ as a positive control (LC₅₀ 11.5 ± 1.6 μg/mL). Literature comparison suggests that although these metabolites have been reported in other plant species, their occurrence in M. aculeata is reported here for the first time. The BSLT results indicate preliminary cytotoxic activity, suggesting the presence of bioactive compounds. These findings support further chemotaxonomic and pharmacological investigations to identify potential marker compounds and expand knowledge of metabolites within the Zingiberaceae family, particularly the genus Meistera.
Co-Authors Abd Gani Baeda Agusriyadin, Agusriyadin Alfiah Alif Alif, Alfiah Amalyah Febryanti Amin, Rana Triana Andas, Netty Huzniati Apriliya, Ella Arif Prasetya Awal, Samsi Azhar Aras Mubarak Benu, Didi Prasetyo Bunbun Bundjali Carla Sabandar Carla Wulandari Sabandar Carla Wulandari Sabandar Deana Wahyuningrum Dedy Ashari Dian Permana Evodius Nasus Faradisa Anindita Fazira, Yuli Febryanti, Amalyah Finarisnawati, Finarisnawati Firnayanti Mbuli Fitria Mukti, Elisa Gaby Nanda Kharisma Hairia, Warda Hardiyanti, Devi Hasan Eldin Adimu Hasidu, La Ode Abdul Fajar Ica Aprilia Seleng Ilham Antariksa Tasabaramo Inda, Inda Indriani, Windi Kamaruddin, Harni Sartika Kamur, Sudarwin Khafidzah Yusuf Kurniawan, Muhammad Akbar S Kurniawan, Muhammad Akbar S. L A Na’ani La Harimu La Na’ani La Ode Abdul Gamsir La Ode Ichlas Syahrullah Yunus Maharani Mbuli, Firnayanti Megawati , Megawati Megawati - Megawati Megawati Megawati Megawati Megawati, Megawati mubarak, azhar aras Muh Syahruddin Muh. Ansar Azali Muhammad Na'im Al Jum'ah Muhammad Rayzhal Faturahman Muhammad Syaiful Na'ani, L.A. Nasrudin Nasrudin Na’ani, La Netty Huzniati Andas Netty Huzniati Andas Netty Huzniaty Andas Nun Ainun Arap Nur Afifa Nurliana Nurliana Nurmira, Nurmira Rahmawati Djunuda Ramad Arya Fitra Ravensky Yurianty Pratiwi Retno Wahyuningrum Rezkiya Nur Insani Rina Hardianti Pratiwi Rina Rembah Riska Damayanti Risnawati, Fina Rizki Kumalasari Sabila, Laili Cahyani Salim Salim Salim Salim Salim Samaluddin Samaluddin Samaria, Siti Sarimuddin, Sarimuddin Sariyanti, Sariyanti Sri Gita Handayani Sunyanti Sunyanti Susianti Susianti Syamsul Arifin Waangkaali Wahyuni Hakim Yanti Yanti Yayang Rahmadani