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All Journal VALENSI JURNAL KIMIA SAINS DAN APLIKASI Pharmaciana: Jurnal Kefarmasian Jurnal Al-Tadzkiyyah E-Dimas: Jurnal Pengabdian kepada Masyarakat Prosiding Penelitian dan Pengabdian kepada Masyarakat Jurnal Kesehatan Bakti Tunas Husada Chimica et Natura Acta ALCHEMY Jurnal Penelitian Kimia JMM (Jurnal Masyarakat Mandiri) Lentera: Jurnal Ilmiah Kependidikan Journal of Pharmacopolium MATAPPA: Jurnal Pengabdian Kepada Masyarakat Martabe : Jurnal Pengabdian Kepada Masyarakat Jurnal Kreativitas PKM Molekul: Jurnal Ilmiah Kimia Jurnal Ilmu Kefarmasian Indonesia Unnes Journal of Mathematics Education Research Pharmacoscript Hikmah Al-Fikru: Jurnal Ilmiah LEARNING : Jurnal Inovasi Penelitian Pendidikan dan Pembelajaran Journal of Educational Sciences Journal of Innovation and Research in Primary Education J-ABDIPAMAS (Jurnal Pengabdian Kepada Masyarakat) Jurnal Pengabdian Pada Masyarakat Journal of Business Management and Economic Development Komunita: Jurnal Pengabdian dan Pemberdayaan Masyarakat Jurnal Pengabdian Masyarakat (Jupemas) Jurnal Kesehatan Bakti Tunas Husada EDUCATIONAL: Jurnal Inovasi Pendidikan dan Pengajaran
Ruswanto, Ruswanto
Department Of Pharmacy, Faculty Of Pharmacy, Universitas Bakti Tunas Husada Tasikmalaya
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Journal : ALCHEMY Jurnal Penelitian Kimia

 1 
Studi In Silico Senyawa 1,4-Naphthalenedione-2-Ethyl-3-Hydroxy sebagai Antiinflamasi dan Antikanker Payudara Richa Mardianingrum; Kamiel Roesman Bachtiar; Susanti Susanti; Aas Nuraisah Aas Nuraisah; Ruswanto Ruswanto
ALCHEMY Jurnal Penelitian Kimia Vol 17, No 1 (2021): March
Publisher : UNIVERSITAS SEBELAS MARET (UNS)

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.20961/alchemy.17.1.43979.83-95

Abstract

Inflamasi merupakan suatu respon dari tubuh terhadap adanya cedera maupun infeksi yang ditandai dengan timbulnya kemerahan, demam, bengkak, nyeri dan hilangnya fungsi. Inflamasi berkontribusi terhadap ketidakseimbangan sekresi sitokin yang akan menghambat terjadinya apoptosis pada sel kanker sehingga menyebabkan hiperproliferasi sel. Kanker payudara merupakan salah satu penyakit kanker dengan prevalensi tertinggi di urutan ke dua di dunia. Penelitian terdahulu melaporkan pemberian minyak atsiri rimpang bangle (Zingiber purpureum Roxb.) secara topikal mampu memberikan penghambatan inflamasi yang lebih tinggi daripada triamcinolone, namun spesifik senyawa yang berpotensinya belum diketahui. Tujuan dari penelitian ini, yakni mencari senyawa aktif hasil analisis GCMS minyak atsiri rimpang bangle yang berpotensi sebagai antiinflamasi dan antikanker payudara secara in silico. Metode yang digunakan berupa screening Lipinski’s rule of Five, farmakokinetika dan toksisitas senyawa hasil analisis GC-MS, serta penambatan molekul dan dinamika molekular. Hasil screening dan simulasi penambatan molekul menunjukkan bahwa senyawa 1,4-naphthalenedione-2-ethyl-3-hydroxy dapat berikatan dengan reseptor COX-1 (antiinflamasi), dan hERα (antikanker payudara), namun lebih selektif terhadap reseptor COX-1 dengan nilai energi bebas (ΔG) yang lebih kecil yakni sebesar -7,20 kkal/mol, dibandingkan dengan interaksinya terhadap reseptor Erα yang bernilai -6,00 kkal/mol. Hasil simulasi dinamika molekular menggunakan metode kalkulasi MM-GBSA menunjukkan bahwa kompleks (1,4-naphthalenedione-2-ethyl-3-hydroxy)-(COX-1) memiliki nilai ∆GTOTAL sebesar -24,22 kkal/mol. Nilai ini lebih kecil dibandingkan dengan ∆GTOTAL kompleks (1,4-naphthalenedione-2-ethyl-3-hydroxy)-(hErα) sebesar -8,92 kkal/mol). Hal ini menunjukkan bahwa tingkat afinitas 1,4-naphthalenedione-2-ethyl-3-hydroxy terhadap COX-1 diprediksi lebih baik dan lebih poten sebagai antiinflamasi dibandingkan sebagai antikanker payudara.In Silico Study of 1,4-Naphthalenedione-2-Ethyl-3-Hydroxy Compounds as Anti-inflamation dan Breast Anticancer. Inflammation is a response from the body to injury or infection which is characterized by redness, fever, swelling, pain, and loss of function. Inflammation contributes to the imbalance of cytokine secretion which will inhibit apoptosis in cancer cells, causing cell hyperproliferation. Breast cancer is one of the cancer diseases with the second-highest prevalence in the world. The pioneering works reported that topical application of Bangle (Zingiber purpureum R) was able to provide a higher inhibition of inflammation than triamcinolone, however, the specific potential of the compound was unknown. The purpose of this study is to find active compounds that have the potential to be anti-inflammatory and anti-cancer in the breast using in silico approach. The methods used are screening Lipinski’s Rule of Five, pharmacokinetics and toxicity of compounds from GC-MS analysis and molecular docking, and molecular dynamics. The screening and molecular docking simulation results showed that the compound 1,4-naphthalenedione-2-ethyl-3-hydroxy can bind to COX-1 (anti-inflammatory), and ERα (Estrogen Reseptor α), but was more selective towards COX-1 receptor with a binding affinity (ΔG) -7.20 kcal/mol, compare to its interaction with ERα which is -6.00 kcal/mol. The results of molecular dynamics simulation using the MM-GBSA calculation method show that the complex (1,4-naphthalenedione-2-ethyl-3-hydroxy)-(COX-1) has a value of ∆GTOTAL of -24.22 kcal/mol). This value is smaller than ∆GTOTAL of the complex (1,4-naphthalenedione-2-ethyl-3-hydroxy)-(hErα) of -8.92 kcal/mol. The results indicate that the affinity level of 1,4-naphthalenedione-2-ethyl-3-hydroxy to COX-1 was predicted to be better and more potent as an anti-inflammatory than as an anti-breast cancer.
Kuersetin: Penghambat Uridin 5-Monofosfat Sintase sebagai Kandidat Antikanker Ruswanto Ruswanto; Imam Mustaqim Garna; Lilis Tuslinah; Richa Mardianingrum; Tresna Lestari; Tita Nofianti
ALCHEMY Jurnal Penelitian Kimia Vol 14, No 2 (2018): September
Publisher : UNIVERSITAS SEBELAS MARET (UNS)

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.20961/alchemy.14.2.14396.236-254

Abstract

Kanker adalah pembentukan jaringan baru yang abnormal dan bersifat ganas. Efek toksisitas yang ditimbulkan pada setiap senyawa obat antikanker selalu menjadi problem dalam pengobatan kanker dengan cara kemoterapi, maka dari itu perlu dicari alternatife lain untuk mengatasi kanker. Kuersetin telah diketahui mempunyai aktivitas sitotoksik pada sel kanker tapi belum diketahui mekanisme kerjanya. Pada penelitian ini telah dilakukan penelitiaan in silico untuk mengetahui target reseptor dari senyawa kuersetin melalui identifikasi target reseptor melalui http://lilab.ecust.edu.cn/pharmmapper/ dan studi interaksi melalui metode docking. Hasil menunjukkan bahwa kuersetin memiliki aktivitas pada target reseptor proto-onkogen protein-tirosin kinase dan uridin 5-monofosfat sintase. Berdasarkan nilai energi bebas (∆G) dari hasil docking dapat disimpulkan kuersetin memiliki aktivitas terbaik pada protein target uridin 5-monofosfat sintase dengan nilai energi binding affinity sebesar -8,28617 kkal/mol dan berinteraksi dengan residu asam amino yang sesuai dengan active site dari protein target reseptor uridin 5-monofosfat sintase yaitu membentuk 2 ikatan hidrogen dengan residu Tyr 432 dan Gly 450 dan kontak bagian hidrofobik dengan residu Asn 312, Met 371, pro 417.Quersetine: Uridine 5-Monophosphate Synthase Inhibitor as Anticancer Candidate. Cancer is the abnormal formation of new tissue and malignant. Toxicity effects inflicted on any anti-cancer drug compounds has always been a problem in the treatment of cancer by chemotherapy, therefore it is necessary to find other alternatives to treat cancer. Quercetin has been known to have cytotoxic activity on cancer cells but unknown mechanism of action. This study has been conducted in silico to determine the receptor target of the quercetin compound through the identification of target receptors by http://lilab.ecust.edu.cn/pharmmapper/ and interaction studies through docking methods. The results showed that the quercetin has activity on the receptor target proto-oncogene protein-tyrosine kinase and uridine 5- monophosphate synthase. Based on free energy value (ΔG) of the docking results we can conclude the quercetin has the best activity of the receptor target uridine 5- monophosphate synthase with a binding affinity energy value of -8.28617 kcal/mol and interacts with the amino acid residues to the active site of the receptor target 5-uridine monophosphate synthase which form two hydrogen bonds with Tyr 432 and Gly 450 and the hydrophobic contact with Asn 312, Met 371, and pro 417.
Antibacterial Activity of Streptococcus mutans from Saga Herbaceous Plant (Abrus precatorius): In Silico Study Richa Mardianingrum; Neta Ekayanti Suganda; Srie Rezeki Nur Endah; Ruswanto Ruswanto
ALCHEMY Jurnal Penelitian Kimia Vol 19, No 2 (2023): September
Publisher : UNIVERSITAS SEBELAS MARET (UNS)

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.20961/alchemy.19.2.67780.177-189

Abstract

Antibacterial is a substance that can inhibit growth or can even kill bacteria that cause infection. One of them is infection with Streptococcus mutans bacteria that cause damage to teeth, such as dental caries. Dental caries is a disease that affects many adults and children, permanently damaging the tooth layer and forming small holes in the teeth. The purpose of this study was to find active compounds from the herb Saga plant (Abrus precatorius), which has the potential to be antibacterial of S. mutans in silico. The methods used are pharmacokinetics and toxicity screening, Lipinski's Rule of Five, as well as simulations of molecular docking and molecular dynamics. The Abruquinone D (-6.43) and Abruquinone F (-7.08) were predicted to have stable interactions and be similar to amoxicillin (-7.69) and native ligand (-8.56 kcal/mol) based on the results of screening and molecular docking simulations of active compounds from Saga herbaceous (Abrus precatorius) against deoxycytidylate deaminase receptors. Molecular dynamics findings confirmed by MMGBSA methods that Abruquinone D (-41.3876 kcal/mol) had a lower energy value than Abruquinone F (-24.8521 kcal/mol). It can be inferred that Abruquinone D has a higher potential as an antibiotic (S. mutans) than Abruquinone F.
Co-Authors A.A. Ketut Agung Cahyawan W Aas Nuraisah Aas Nuraisah Aas Nuraisah Abdul Hakim Agus Susanti Aguslina Kirtishanti Ahmad Tantowi Jaohari Ai Sarah Ai Teni Siti Robi`ah Aimi Ratnasari Aimi Ratnasari, Aimi Albie, Fadhlan Adtya Alicia Nadira Alifia Nurfadhilah S Anggi Agustira Anindita Tri Kusuma , Pratita Anindita Tri Kusuma Pratita Anindita Tri Kusuma Pratita Anindita Tri Kusuma Pratita Anindita Tri Kusuma Pratita Anindita Tri Kusuma Pratita Anis Nasipah Anisa Pebiansyah Anjuni, Dhea Putri Anna Yuliana, Anna Annazalia Rustandi Putri Annisa Pebiansyah Annisa Pebiansyah Aprillia, Ade Yeni Arry Yanuar Asep Nugraha Ayudia, Sukma Billah, Tazkia Hasna Citra Dewi Salasanti Citra Dewi Salasanti Damayanti, Okky Deden Makbuloh Deliani Deliani Deliaz, Mochamad Fajar Delis Susilawati Desri Lestari Dewi Dewi Dewi, Nida Puspa Dewi, Rika Zahara Diana Sri Zustika Dini Febianeu Ditha Rizqi Aulia Utami Dudi Nurmalik Dwijanto Dwijanto, Dwijanto Elsa Oktavia Angelica Elsi Eryanti Fadilah, Refi Tazhqiyatul FAJAR SETIAWAN Fajar Setiawan Fanisa Riadhiani Fathurohman, Mochamad Fauziah, Mina Febby, Pratama Feri Sandria Firiani, Yuli Firman Gustaman Fujiyanti, Melia Gatut Ari Wardani Gina Maya Lestari Gina Septiani Agustien Gina Yulias Triyani Ginna Sri Nuryani Gustaman, Firman Hasanah, Melati Nur Aini Hendy Suhendy Herdiana, Yana Heri Herdiana Heru Juabdin Sada Hery Wibowo, Hery Himyatul Hidayah Himyatul, Hidayah Holis Abdul Holik, Holis Abdul Ibnu Hajar Ikram, Nur Kusaira Khairul Ilham Alifiar Ilham Alifiar Ilham Alifiar Ilham Nurfadilah, Asopari Imam Mustaqim Garna Indah Cantika Ira Rahmiyani Irawan, Rudy Isti Daruwati Isti'ana, Ais Isti’ana, Ais Kamiel Roesman Bachtiar Khoerunisa, Widia Salsabila Korry Novitriani, Korry Kristiana, Wiwin Leli Siti Zaqiah Lestari Wahdah Lestari, Gina Maya Lilis Tuslinah Lilis Tuslinah Lilis Tuslinah Lilis Tuslinah Lilis Tuslinah, Lilis Lina Rahmawati Rizkuloh Lusi Nurdianti, Lusi M. Faturohman Mardhiah Mardhiah Mardhiah Mardhiah Mardianingrum Richa Melia Fujiyanti Meylany Sity Rossy Lestary Mina Fauziah Mitha Anggitha Moch. Zainuddin, Moch. Mochamad Fajar Deliaz Mochamad Fathurahman Mochamad Fathurohman Mochamad Fathurohman Muhammad Ismail Muhammad Ismail Muharam Priatna Muharam Priatna Muharam Priatna Nadira, Alicia Naser Fahmi Muhamad Nasipah, Anis Neni Sri Gunarti Neta Ekayanti Suganda Nida Puspa Dewi Nisa Uswatun Khasanah Nofianti, Tita Nofianti, Tita Nofriyaldi, Ali Nugraha, Asep Nugraha, Hafizh Maulana Nur Aji Nur Laeli Dwi Hidayati Nur Laili Dwi Hidayati Nur Rahayuningsih Nur Rahayuningsih Nur Rahayuningsih, Nur Nur, Rahayuningsih Nurlaili Dwi Hidayati Nurlita, Putri Nurmalik, Dudi Nurmalik, Dudi NURUL AZIZAH Nurul Kamilah Nurul Kamilah Oktaviani Ayu Saputri Oktaviani, Widya Paras Layna Safa Pebiansyah, Anisa Pertiwi, Nur Ihsani Pikri Adit Praditya R Pratama, Febby Pratita, Anindita Tri Kusuma Putri Pratiwi Putri Putri, Putri Rachman, Dineu Septy Ulfiatur Rahmawati Rahmawati Raja Ramadiansyah Ramadan, Fajar Renadi, Sedin Riadhiani, Fanisa Richa Mardianingrum Richa, Mardianingrum Rika Zahara Dewi Rissa Putri Aulia Yulianto Rivaldi Muhsin Roswandi, Wemfi Riska Saeful Amin Safa, Paras Layna Saputri, Oktaviani Ayu Sarah, Ai Sarwatiningsih, Yunia Sa’idy, Sa’idy Septian, Ade Dwi Setiawati, Wina Aprilia Shal Nurdinda Fauziah Silvi Novitasari Silvi Novitasari, Silvi Sindi Lestari Siswandono, Siswandono Sri Asih Sri Mulyani Srie Rezeki Nur Endah Srie Rezeki Nur Endah Sucipto Sucipto Sukma Ayudia SUPRIADI, HENY Surya Amal Surya, Amal Susanti Susanti Susanti Susanti SUSILAWATI , BETI Taufik Hidayat Tiara Permata Sari Tifa Nofianti Tira Mutiara Utami Tita Nofianti Tita Nofianti Tita Nofianti Tita Nofianti Tita Nofianti Tita Nofianti Tita Nofianti Tita Nofianti, Tita Tresna Lestari Tresna Lestari, Tresna Tuslinah, Lilis Tuslinah, Lilis Ummy, Mardiana Vera Nurviana Vera Nurviana Veronika Yulianti Susilo Wahdah, Lestari Wahyuni, Wini Wemfi Riska Roswandi Widya Oktaviani Wildan Rizki Asilmi Wina Aprilia Setiawati Winda Trisna Wulandari, Winda Trisna Wini Wahyuni Wiwin Kristiana Yana Herdiana Yeni Ari Safitri, Dalimunthe Yulia Salmini Yundari, Yundari YUSNITA, ERNI