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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 Journal of Pharmaceutical and Sciences. Medical Sains : Jurnal Ilmiah Kefarmasian
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 Immunology & microbiology Law, Crime, Criminology & Criminal Justice Materials Science & Nanotechnology Mathematics Medicine & Pharmacology Nursing Public Health Veterinary

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Journal : Pharmacon

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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.
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.
EXPLORING 3D MOLECULAR STUDIES OF DIKETOPIPERAZINE ANALOGUES ON Staphylococcus aureus DEHYDROSQUALENE SYNTHASE USING GLIDE-XP Broto Santoso
Pharmacon: Jurnal Farmasi Indonesia Vol 13, No 2 (2012)
Publisher : Universitas Muhammadiyah Surakarta

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.23917/pharmacon.v13i2.14

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 Broto Santoso
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 Ratna Yuliani; Broto Santoso; Bella Permatasani; Diah Mukti Sari
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 μg/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.
Co-Authors Abidi, Subhan R Aflit Nuryulia Praswati Afzalur Rahman Agustina, Rinna Ahmad, Farhand Ahsaninnisa, Azizah Alfarizky, Mustaqim Ananta, Karunia Dinda Andi Suhendi Annisa Wifa Rizqi Madjid Arifa Nursayyida Aulia Rahman Aulia Rahman Auliya, Dhiyahul Bella Permatasani Bintari, Iin Chintika Irianti Dani Cantika Nukitasari Choirulisa, Nur Dwi Dedi Hanwar Dedy Priyatama Dewi, Monarita Puspita Dewi, Triana Ariska Diah Mukti Sari Dimas Satrio Utomo Diva Ratna Shabrina Erwinda Kusumaningtyas Fabiola Irianty Atmaja Fakhmi, Nurul Farras, Naufal Fauzi Ahmad Muda Fauziyah Ardli Oktavianingrum Fitri Kusvila Aziz Fortuna, Tista Ayu Ghiyats Ramadhan Hafid Nugroho Hanidya Fidela Ulayya Haryoto Haryoto Haryoto, H Hidayah Karuniawati Iin Chintika Irianti Dani Bintari Ika Trisharyanti Dian Kusumowati Karisma Enggar Saputri Karunia Dinda Ananta Kasful Asra Sakika Keisya, Aulita Kusumaningtyas, Erwinda Lestari, Susi Indah Lita Windy Aryati M. Kuswandi M. Kuswandi, M. Madjid, Annisa Wifa Rizqi Monarita Puspita Dewi Muhammad Haqqi Hidayatullah Mustaqim Alfarizky Mustika, Yurnanda Ambar Naufal Farras Nur Cholis Endriyatno Nur Dwi Choirulisa Nurul Fakhmi Permatasani, Bella Prastiwi Wulaning Tyas Priyatama, Dedy Pujiastuti, Nurkholifah Rahman, Afzalur Ramadhan, Ghiyats Rani Wulandari Rani Wulandari Ratna Yuliani Ratna Yuliani Rinna Agustina Riyanto, R Rizkiananda Wardani Saputri, Karisma Enggar Sari, Diah Mukti Shabrina, Diva Ratna Subhan R Abidi Susi Indah Lestari Tyas, Prastiwi Wulaning Utomo, Dimas Satrio Wardani, Rizkiananda Wathony, Al Y Yuliansah Yuliansah, Y Yurnanda Ambar Mustika Zafarani Azzuhra, Alifia