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All Journal VALENSI PROSIDING SEMINAR NASIONAL Jurnal Ilmu Dasar Indonesian Journal of Pharmaceutical Science and Technology Jurnal Ilmu Farmasi dan Farmasi Klinik (Journal of Pharmaceutical Science and Clinical Pharmacy) Biomedika Pharmacon Chimica et Natura Acta JKPK (Jurnal Kimia dan Pendidikan Kimia) Urecol Journal. Part C: Health Sciences Prosiding University Research Colloquium
Broto Santoso
Universitas Muhammadiyah Surakarta
Agriculture, Biological Sciences & Forestry Humanities Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Chemistry Computer Science & IT Control & Systems Engineering Dentistry Education Environmental Science Health Professions Law, Crime, Criminology & Criminal Justice Materials Science & Nanotechnology Mathematics Medicine & Pharmacology Nursing Public Health Veterinary

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3D-MOLECULAR SCREENING OF DIKETOPIPERAZINE DERIVATES ON Staphylococcus aureus DEHYDROSQUALENE SYNTHASE USING VINA Santoso, Broto
Pharmacon Vol 13, No 1 (2012)
Publisher : Pharmacon

Show Abstract | Download Original | Original Source | Check in Google Scholar | Full PDF (463.217 KB)

Abstract

Dehydrosqualene synthase enzyme has been used as protein target model for exploring docking simulation of pyrazoline analogues. One of diketopiperazine derivates that have similar structure to pyrazoline has antibacterial activity against Staphylococcus aureus (S. aureus). Vina is AutoDock- improved program that capable for molecular screening based on free-energy and binding conformation prediction between ligand and protein target. The aim of these studies is to screen diketopiperazine derivates on dehydrosqualene synthase of S. aureus using Vina. Diketopiperazine derivates, curcumin analogues, curcumin, pentagammavunon derivates (PGV-0 and PGV-1) were calculated for their geometry optimization energy using Gaussian-Density Functional Theory method. 3D-optimized ligands along with reference ligands were screened for their binding energy with dehydrosqualene synthase (2ZCO) by docking using Vina. The lowest values of binding energy were analyzed with statistic method. The results showed that top thirteen ligands of docking binding energy with receptor are diketopiperazine derivates (31%), curcumin analogues (31%), and reference ligands (38%). The new compounds of diketopiperazine derivates and curcumin analogues have better potency of binding energy than curcurmin as lead compound. Keywords: diketopiperazine, Vina, docking, Staphylococcus aureus, curcumin.
EXPLORING 3D MOLECULAR STUDIES OF DIKETOPIPERAZINE ANALOGUES ON Staphylococcus aureus DEHYDROSQUALENE SYNTHASE USING GLIDE-XP Santoso, Broto
Pharmacon Vol 13, No 2 (2012)
Publisher : Pharmacon

Show Abstract | Download Original | Original Source | Check in Google Scholar | Full PDF (1107.325 KB)

Abstract

There is a strong correlation between 3D molecular docking result with dehydrosqualene synthase protein and antibacterial activity against Staphylococcus aureus (S. aureus) of the pyrazoline analogues. The enzyme has been known as important protein for the synthesis of staphyloxanthin in S. aureus. Diketopiperazine analogues have similar structure to pyrazoline. Glide-XP, Schrodinger application that seeks for molecular docking screening between ligand and protein target is designed for speed, efficiency, and accuracy to conduct discovery efforts. The research report the three-dimension molecular studies diketopiperazine analogues for their antibacterial activity on dehydrosqualene synthase of S. aureus using Glide-XP. Analogues compound of diketopiperazine and curcumin has been calculated their geometry optimization using Gaussian-Density Functional Theory method. These 3D-optimized ligands along with reference ligands obtained from bindingDB database, MIMICs fingerprint shape screening and the compound from previous research were performed on dehydrosqualene synthase (2ZCO) for their docking score. The lowest values docking score were analyzed with multiple linear regressions. The results suggest that the diketopiperazine framework is a prospective template for modification and optimization to accomplish better potency of antibacterial activity in laboratory testing. Keywords: diketopiperazine, Glide-XP, docking score, Staphylococcus aureus, multiple linear regression.
DOCKING ANALOG KURKUMIN TURUNAN PIPERAZINDION DENGAN TUBULIN (1TUB) RANTAI  MENGGUNAKAN VINA DAN AUTODOCK1 Santoso, Broto
Pharmacon Vol 12, No 1 (2011)
Publisher : Pharmacon

Show Abstract | Download Original | Original Source | Check in Google Scholar | Full PDF (399.194 KB)

Abstract

Program Autodock mampu memprediksi energi bebas dan konformasi ikatan antara fleksibel ligan dan makromolekul target yang telah diketahui. Senyawa turunan dan analog kurkumin adalah ligan yang telah banyak dihasilkan dan diuji aktivitasnya. Beberapa diantaranya memiliki khasiat yang lebih baik dari kurkumin. Enam senyawa turunan piperazindion, kurkumin, PGV-0, dan PGV-1 dihitung energi optimasi geometrinya menggunakan density functional theory (DFT) – Gaussian. Ligan hasil optimasi dicari energi ikatan ligan dengan reseptor 1TUB rantai b melalui docking menggunakan Vina dan Autodock dengan metode Lamarckian Genetic Algorithm (LGA), traditional Genetic Algorithm (tGA), dan Simulated Annealing (SA) Monte Carlo. Data energi ikatan (affinitas) terbaik yang diperoleh dianalisis dengan Anova: Two-Factor Without Replication (P=0,01). Hasil docking dengan semua metode menunjukkan bahwa senyawa analog kurkumin turunan piperazindion mempunyai potensi ikatan lebih baik dibanding senyawa induknya Kata Kunci: 1TUB, Autodock, docking, kurkumin, piperazindionage:IN>Kata kunci: Citrus reticulata, antiproliferatif, DMBA, AgNOR, c-Myc. 
EXPLORING 3D MOLECULAR STUDIES OF DIKETOPIPERAZINE ANALOGUES ON Staphylococcus aureus DEHYDROSQUALENE SYNTHASE USING GLIDE-XP Santoso, Broto
Pharmacon: Jurnal Farmasi Indonesia Vol 13, No 2 (2012)
Publisher : Universitas Muhammadiyah Surakarta

Show Abstract | Download Original | Original Source | Check in Google Scholar | Full PDF (1107.325 KB)

Abstract

There is a strong correlation between 3D molecular docking result with dehydrosqualene synthase protein and antibacterial activity against Staphylococcus aureus (S. aureus) of the pyrazoline analogues. The enzyme has been known as important protein for the synthesis of staphyloxanthin in S. aureus. Diketopiperazine analogues have similar structure to pyrazoline. Glide-XP, Schrodinger application that seeks for molecular docking screening between ligand and protein target is designed for speed, efficiency, and accuracy to conduct discovery efforts. The research report the three-dimension molecular studies diketopiperazine analogues for their antibacterial activity on dehydrosqualene synthase of S. aureus using Glide-XP. Analogues compound of diketopiperazine and curcumin has been calculated their geometry optimization using Gaussian-Density Functional Theory method. These 3D-optimized ligands along with reference ligands obtained from bindingDB database, MIMICs fingerprint shape screening and the compound from previous research were performed on dehydrosqualene synthase (2ZCO) for their docking score. The lowest values docking score were analyzed with multiple linear regressions. The results suggest that the diketopiperazine framework is a prospective template for modification and optimization to accomplish better potency of antibacterial activity in laboratory testing. Keywords: diketopiperazine, Glide-XP, docking score, Staphylococcus aureus, multiple linear regression.
PENGARUH pH PADA SINTESIS 4-[N-(4-hidroksifenil)karboksimidoil]-2-metoksifenol MELALUI REAKSI ADISI-ELIMINASI Kuswandi, M.; Choirulisa, Nur Dwi; Santoso, Broto
Chimica et Natura Acta Vol 4, No 1 (2016)
Publisher : Departemen Kimia

Show Abstract | Download Original | Original Source | Check in Google Scholar | Full PDF (464.781 KB) | DOI: 10.24198/cna.v4.n1.10446

Abstract

Modifikasi molekul obat telah banyak dilakukan dan ditujukan untuk meningkatkan aktivitas atau menurunkan efek sampingnya. Penelitian in silico 4-[N-(4-hidroksifenil)karboksimidoil]-2-metoksifenol diperoleh nilai aktivitas yang lebih baik dibandingkan parasetamol sehingga diduga memiliki potensi analgetik yang lebih baik. Penelitian ini bertujuan untuk mendapatkan senyawa 4-[N-(4-hidroksifenil)karboksimidoil]-2-metoksifenol melalui reaksi p-aminofenol dengan vanilin dengan variasi pH awal. Kondisi pH terpilih ditandai dengan jumlah rendemen maksimal. Percobaan telah dilakukan dengan mereaksikan p-aminofenol dan vanilin dengan penambahan HCl 2 N untuk memperoleh kondisi awal pH 2, 3 dan 4 di atas penangas air dengan suhu 100°C terkendali selama 5 menit. Produk yang terbentuk didinginkan untuk mendapatkan kristal berwarna kuning. Hasil sintesis telah dilakukan uji kromatografi lapis tipis (KLT), titik lebur, kelarutan dan gugus fungsional dengan menggunakan Fourier transform infrared spectroscopy (FTIR). Rendemen dan nilai Rf KLT produk pada pH 2, 3, 4 secara berurutan adalah 71% (0,50), 14% (0,42), dan 49% (0,56) dengan eluen kloroform : metanol (9:1). Kondisi pH terbaik untuk pembentukan produk adalah pH 2 dan produk larut dalam metanol. Spektrum FTIR produk memberikan informasi terbentuknya gugus imina (-C=N-) yang ditunjukkan adanya puncak pada bilangan gelombang 1651 cm-1. Produk perlu dilakukan pemurnian dan uji NMR untuk meyakinkan struktur kimia produk.
DOCKING MOLEKULAR POTENSI ANTI DIABETES MELITUS TIPE 2 TURUNAN ZERUMBON SEBAGAI INHIBITOR ALDOSA REDUKTASE DENGAN AUTODOCK-VINA Saputri, Karisma Enggar; Fakhmi, Nurul; Kusumaningtyas, Erwinda; Priyatama, Dedy; Santoso, Broto
Chimica et Natura Acta Vol 4, No 1 (2016)
Publisher : Departemen Kimia

Show Abstract | Download Original | Original Source | Check in Google Scholar | Full PDF (688.748 KB) | DOI: 10.24198/cna.v4.n1.10443

Abstract

Obat anti-diabetes yang telah dipasarkan seperti Epalrestat, Ponalrestat, Pioglitazone dan Sitagliptin serta turunan zerumbon pada penelitian sebelumnya memiliki aktivitas anti diabetes, perlu diketahui bagaimana mekanisme interaksinya terhadap protein target aldosa reduktase (2HV5). Protein target aldosa reduktase dipreparasi menggunakan UCSF Chimera. Penelitian ini telah dilakukan dengan menggunakan ligan uji termasuk empat senyawa tersebut, yaitu ligan dataset (50 senyawa) dan decoys dari dude.docking.org, dan 25 senyawa turunan zerumbon. Semua ligan dilakukan docking molekular menggunakan Program PyRx  dengan program Vina dan AutoDock (Lamarckian Genetic Algorithm (LGA), Genetic Algorithm (GA) dan Monte Carlo Simulated Annealing (SA)). Hasil yang diperoleh berupa nilai binding affinity (kkal/mol) ligan terhadap protein. Program PyMOL dan PLIP (Protein Ligand Interaction Profiler) digunakan untuk memvisualisasikan konformasi 3D molekul dan interaksi ligan-protein. Perangkat keras yang digunakan komputer personal dengan spesifikasi prosesor Intel® Atom(™) CPUN2600 @ 1,60 GHz, RAM 2GB, Windows 7. Hasil docking didapatkan bahwa ZER (SA, -6,99 kkal/mol), ZER08 (vina, -10,9 kkal/mol) dan ZER11 (LGA, -11,26 kkal/mol dan GA, -11,17 kkal/mol) mempunyai nilai binding affinity lebih baik dibandingkan dengan keempat senyawa obat tetapi, nilai ini tidak lebih baik dibandingkan dengan ligan natif, dataset dan decoys. Hasil interaksi ligan-protein yang terjadi melibatkan residu PHE-122 dan VAL-47, dan hal ini ditemukan sama untuk ketiga senyawa turunan zerumbon tersebut dengan ligan natif. Ketiga turunan zerumbon ini dapat dilanjutkan uji aktivitas in vitro di laboratorium.
3D-MOLECULAR SCREENING OF DIKETOPIPERAZINE DERIVATES ON Staphylococcus aureus DEHYDROSQUALENE SYNTHASE USING VINA Santoso, Broto
Pharmacon: Jurnal Farmasi Indonesia Vol 13, No 1 (2012)
Publisher : Universitas Muhammadiyah Surakarta

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.23917/pharmacon.v13i1.23

Abstract

Dehydrosqualene synthase enzyme has been used as protein target model for exploring docking simulation of pyrazoline analogues. One of diketopiperazine derivates that have similar structure to pyrazoline has antibacterial activity against Staphylococcus aureus (S. aureus). Vina is AutoDock- improved program that capable for molecular screening based on free-energy and binding conformation prediction between ligand and protein target. The aim of these studies is to screen diketopiperazine derivates on dehydrosqualene synthase of S. aureus using Vina. Diketopiperazine derivates, curcumin analogues, curcumin, pentagammavunon derivates (PGV-0 and PGV-1) were calculated for their geometry optimization energy using Gaussian-Density Functional Theory method. 3D-optimized ligands along with reference ligands were screened for their binding energy with dehydrosqualene synthase (2ZCO) by docking using Vina. The lowest values of binding energy were analyzed with statistic method. The results showed that top thirteen ligands of docking binding energy with receptor are diketopiperazine derivates (31%), curcumin analogues (31%), and reference ligands (38%). The new compounds of diketopiperazine derivates and curcumin analogues have better potency of binding energy than curcurmin as lead compound. Keywords: diketopiperazine, Vina, docking, Staphylococcus aureus, curcumin.
DOCKING ANALOG KURKUMIN TURUNAN PIPERAZINDION DENGAN TUBULIN (1TUB) RANTAI  MENGGUNAKAN VINA DAN AUTODOCK1 Santoso, Broto
Pharmacon: Jurnal Farmasi Indonesia Vol 12, No 1 (2011)
Publisher : Universitas Muhammadiyah Surakarta

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.23917/pharmacon.v12i1.43

Abstract

Program Autodock mampu memprediksi energi bebas dan konformasi ikatan antara fleksibel ligan dan makromolekul target yang telah diketahui. Senyawa turunan dan analog kurkumin adalah ligan yang telah banyak dihasilkan dan diuji aktivitasnya. Beberapa diantaranya memiliki khasiat yang lebih baik dari kurkumin. Enam senyawa turunan piperazindion, kurkumin, PGV-0, dan PGV-1 dihitung energi optimasi geometrinya menggunakan density functional theory (DFT) ? Gaussian. Ligan hasil optimasi dicari energi ikatan ligan dengan reseptor 1TUB rantai b melalui docking menggunakan Vina dan Autodock dengan metode Lamarckian Genetic Algorithm (LGA), traditional Genetic Algorithm (tGA), dan Simulated Annealing (SA) Monte Carlo. Data energi ikatan (affinitas) terbaik yang diperoleh dianalisis dengan Anova: Two-Factor Without Replication (P=0,01). Hasil docking dengan semua metode menunjukkan bahwa senyawa analog kurkumin turunan piperazindion mempunyai potensi ikatan lebih baik dibanding senyawa induknya Kata Kunci: 1TUB, Autodock, docking, kurkumin, piperazindionage:IN'>Kata kunci: Citrus reticulata, antiproliferatif, DMBA, AgNOR, c-Myc. 
HASIL SKRINING AKTIVITAS SITOTOKSIK EKSTRAK ETANOL DAUN KELENGKENG (DIMOCARPUS LONGAN), DAUN KERSEN (MUNTINGIA CALABURA), DAN DAUN ALPUKAT (PERSEA AMERICANA) TERHADAP SEL T47D DAN WIDR Yuliani, Ratna; Santoso, Broto; Permatasani, Bella; Sari, Diah Mukti
Pharmacon: Jurnal Farmasi Indonesia Vol 16, No 2 (2019)
Publisher : Universitas Muhammadiyah Surakarta

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.23917/pharmacon.v16i2.9050

Abstract

Cancer treatments usually cause adverse drug reactions. Therefore, safe anticancer drugs are needed in the treatment of cancer. One source of medicine that can be explored is plant. Extracts of longan leaves (Dimocarpus longan), jamaican cherry leaves (Muntingia calabura), and avocado leaves (Persea americana) have been tested for cytotoxic activity against several cancer cell lines. This study aims to determine the cytotoxic activity of ethanolic extract of longan leaves, jamaican cherry leaves, and avocado leaves against T47D and WiDr cells and to identify secondary metabolites in the extracts which have the highest activity. Ethanolic extract of longan leaves, jamaican cherry leaves, and avocado leaves were tested for their cytotoxic activity using the 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide (MTT) method. Identification of secondary metabolites in the ethanolic extract of avocado leaves was carried out by thin layer chromatography method using silica gel GF254 as the stationary phase and a mixture of n-hexane and acetone (6:4) as the mobile phase. Cytotoxic test results show that ethanolic extract of longan leaves and cherry leaves with concentration of up to 1600 ?g/mL do not reduce the T47D and WiDr living cells to 50%. Avocado leaf extract decreases the percentage of living T47D cells and WiDr with IC50 values of  790.679 µg/mL and 1072.2 µg/mL, respectively. The ethanolic extract of avocado leaves contains flavonoid, phenolic, and terpenoid. Ethanolic extract of longan leaves, cherry leaves and avocado leaves do not have cytotoxic activity against T47D and WiDr cells.
ANALISIS KROMATOGRAFI LAPIS TIPIS (KLT) DAN AKTIVITAS PENANGKAPAN RADIKAL BEBAS (PRB) EKSTRAK ETANOL LEMPUYANG EMPRIT (Zingiber americans) HASIL MASERASI SEKALI DAN MASERASI BERULANG Lestari, Susi Indah; Santoso, Broto
Biomedika Vol 13, No 1 (2021): Biomedika Februari 2021
Publisher : Universitas Muhamadiyah Surakarta

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.23917/biomedika.v13i1.11439

Abstract

ABSTRAKMetode ekstraksi menjadi penting dan dapat mempengaruhi ekstrak yang diperoleh. Rendemen hasil metode maserasi berulang didapatkan lebih tinggi dibandingkan maserasi. Penelitian ini ditujukan untuk membandingkan hasil analisis kromatografi lapis tipis (KLT) dan aktivitas penangkapan radikal bebas (PRB) ekstrak etanol rimpang lempuyang emprit (Zingiber americans) hasil maserasi sekali dan maserasi berulang. Simplisia diekstraksi dengan pelarut etanol 96% (rasio 10:75) menggunakan metode maserasi dan maserasi berulang masing-masing sebanyak empat kali replikasi. Setiap ekstrak dilakukan analisis kromatografi lapis tipis silika gel GF254 menggunakan eluen heksana:etil asetat (9:1), dan dilanjutkan dengan uji penangkapan radikal bebas DPPH. Rendemen hasil maserasi dan maserasi berulang adalah 4,37% dan 6,83% (p 0,05) berturut-turut, sedangkan persen PRB-nya 21,63% dan 32,68% (p 0,05) secara berturut-turut. Hasil kromatogram menampakkan perbedaan intensitas bercak dan nilai Rf.  Bercak yang tidak terelusi menunjukkan kemampuan dalam menangkap radikal bebas, dimana sebagian bercak menunjukkan bahwa ekstrak mengandung golongan senyawa terpenoid, flavonoid, dan alkaloid, namun tidak fenolik. Kesimpulan penelitian ini bahwa maserasi dan masersi berulang memiliki aktivitas PRB yang tidak berbeda, dengan kandungan terpenoid, flavonoid, dan alkaloid yang lebih tinggi pada maserasi berulang.Kata Kunci: Lempuyang Emprit, Maserasi, Maserasi Berulang, Aktivitas Penangkapan Radikal Bebas, Kromatografi Lapis Tipis ABSTRACTExtraction method is important because has high impact to the final result of extract.  The repeated maceration yield (rMAC) is higher than maceration (MAC) method. The aim of the research was to compare the results of chromatogram profile and free radical scavenging activity of ethanol extracts of lempuyang emprit (Zingiber americans) between both of methods. Crude material was extracted using 96% ethanol (ratio 10:75) four times for each method. Extracts were analyzed using TLC plate of silica gel GF254 as stationary phase and hexane-ethyl acetate (9:1) as mobile phase. Their radical scavenging activity were done using DPPH method. The yield of maceration repeated maceration results was 4.37% and 21.63% (p 0.05), respectively, while the percentage of PRB was 6.83% and 32.68% (p 0.05), respectively. The chromatogram results showed the difference in spot intensity and the Rf value. The uneluted spots showed the activity of radical scavenging. The spots reveal that terpenoid, flavonoid, and alkaloid groups but not phenolic were found in both of extract. Further purification needed to be done to confirm the% PRB value that did not differ from the two extractsKeywords: Lempuyang Emprit, Maceration, Repeated Maceration, Radical Scavenging Activity, Thin Layer Chromatography
Co-Authors Afzalur Rahman Andi Suhendi Annisa Wifa Rizqi Madjid Arifa Nursayyida Aulia Rahman Bella Permatasani Cantika Nukitasari Choirulisa, Nur Dwi Dedi Hanwar Dedy Priyatama Diah Mukti Sari Dimas Satrio Utomo Diva Ratna Shabrina Erwinda Kusumaningtyas Fabiola Irianty Atmaja Fakhmi, Nurul Fauziyah Ardli Oktavianingrum Fitri Kusvila Aziz Ghiyats Ramadhan Hafid Nugroho Hanidya Fidela Ulayya Haryoto Haryoto Iin Chintika Irianti Dani Bintari Ika Trisharyanti Karisma Enggar Saputri Karunia Dinda Ananta Kasful Asra Sakika Kusumaningtyas, Erwinda Lestari, Susi Indah Lita Windy Aryati M. Kuswandi M. Kuswandi, M. Monarita Puspita Dewi Mustaqim Alfarizky Naufal Farras Nur Cholis Endriyatno Nur Dwi Choirulisa Nurul Fakhmi Permatasani, Bella Prastiwi Wulaning Tyas Priyatama, Dedy Rani Wulandari Ratna Yuliani Ratna Yuliani Rinna Agustina Rizkiananda Wardani Saputri, Karisma Enggar Sari, Diah Mukti Subhan R Abidi Susi Indah Lestari Y Yuliansah Yurnanda Ambar Mustika