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All Journal Jurnal Farmasi Sains dan Terapan (Journal of Pharmacy Science and Practice) Journal of Mathematical and Fundamental Sciences Indonesian Journal of Biotechnology Pharmacon MPI (Media Pharmaceutica Indonesiana) JURNAL FARMASI DAN ILMU KEFARMASIAN INDONESIA Panrita Abdi - Jurnal Pengabdian pada Masyarakat Jurnal Kimia Terapan Indonesia Indonesian Journal of Chemistry JPSCR : Journal of Pharmaceutical Science and Clinical Research Molekul: Jurnal Ilmiah Kimia JFIOnline Jurnal Ilmu Kefarmasian Indonesia Keluwih: Jurnal Kesehatan dan Kedokteran Berkala Ilmiah Kimia Farmasi Jurnal Ilmiah Ibnu Sina (JIIS): Ilmu Farmasi dan Kesehatan Journal of Global Pharma Technology Journal of Pharmacy Science and Technology Borneo Journal of Pharmacy Jurnal Farmasi Sains dan Terapan (Journal of Pharmacy Science and Practice)

Siswandono, Siswandono

Fakultas Farmasi Universitas Airlangga

Author-ID : 3511378

Agriculture, Biological Sciences & Forestry Astronomy Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Chemistry Earth & Planetary Sciences Education Environmental Science Health Professions Immunology & microbiology Materials Science & Nanotechnology Mathematics Medicine & Pharmacology Nursing Physics Public Health Other

Published : 26 Documents Claim Missing Document

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Rational Design, Synthesis and Cytotoxic Activity of N-(Phenylcarbamoyl)Benzamide on HeLa Cell Lines Bambang Tri Purwanto; Siswandono Siswandono; Suko Hardjono; Dian Triwidiandany
Journal of Mathematical and Fundamental Sciences Vol. 52 No. 2 (2020)
Publisher : Institute for Research and Community Services (LPPM) ITB

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.5614/j.math.fund.sci.2020.52.2.3

Urea derivatives are extensively used in the pharmaceutical industry. However, the unsatisfactory level of their membrane penetration requires further modification of the structures with stronger lipophillic properties. Phenylurea has a phenyl group that enables easier membrane penetration as a result of stronger pharmacological activity. Activity prediction was conducted by docking experiments and molecular dynamics, performed with Molegro Virtual Docker 5.5 using checkpoint kinase 1 (CHK1) enzyme with ID PDB: 2YWP. ADMET prediction was applied to collect data using the pkCSM tool. N-(phenyl carbamyol)benzamide compounds, modified by the Schotten Baumann method, were synthesized from benzoil chloride reacting with N-phenylurea. For evaluating anticancer activity, the MTT assay method on HeLa cells was used. Derived from the docking experiments, the compound rerank score of the N-(phenylcarbamoyl)benzamide was 72.0603 kcal/mol, lower than that of hydroxyurea, -32.1514 kcal/mol, causing better inhibitory activities against HeLA cell lines due to higher cytotoxic effects. ADMET Predictor was employed, indicating satisfactory compound distribution with a low, favorable metabolism, possessing good excretion and non-toxicity. The synthesized compound was 82% N-(phenyl carbamoyl)benzamide with 0.8 mM IC80, higher than that of hydroxyurea, 4.3 mM. In conclusion, successfully synthesized N-(phenylcarbamoyl)benzamide was proved to have higher cytotoxic effects. The satisfactory values of these compounds indicate that they are promising anticancer drug candidates.

Analgesic Activity of Acyl-Salicylic Acid Derivatives And In Silico Docking Study For Their Potency As Cyclooxygenase-2 Inhibitors Nuzul Wahyuning Diyah; Anindi Lupita Nasyanska; Bambang Tri Purwanto; Siswandono Siswandono
Berkala Ilmiah Kimia Farmasi Vol. 7 No. 2 (2020): DESEMBER
Publisher : Universitas Airlangga

A series of acyl salicylic acid derivatives were screened to investigate their analgesic activities and their potency as cyclooxygenase-2 (COX-2) inhibitors. Fourteen compounds (BS1–14) were assayed by acetic acid induced writhing test. Their ability for interaction with COX-2 was studied through a docking simulation at the COX-2 active site (PDB. 5IKQ). The results of the analgesic activity test gave 3 compounds that produce ED50< 0.39 mmol/kg body weight, lower than aspirin as a positive control. The compounds BS3 and BS4 showed excellent analgesic activity and the tert-butyl substituted molecule BS3 (O-(4-tert-butylbenzoyl)-salicylic acid analog) showed the highest analgesic activity with ED50 of 0.26 mmol/kg. Based on in silico molecular docking, it is known that almost all of the tested ligands (12 compounds) showed a higher binding affinity for COX-2 than meclofenamic acid which is a COX-2 inhibitory NSAID. The results of in vivo analgesic activity were justified with the outcome of in silico investigation. Molecular docking of acyl-salicylates confirmed in vivo experiments and it was found that BS3 was the most active compound as an analgesic agent and the most potent as a COX-2 inhibitor among the evaluated compounds.a

Analysis of Solid-State Interactions of Ketoprofen-Coformer Binary Mixtures by DSC and Hot Stage Microscopy Yudi Wicaksono; Dwi Setyawan; Siswandono Siswandono
Molekul Vol 15, No 2 (2020)
Publisher : Universitas Jenderal Soedirman

Ketoprofen is a non-steroidal anti-inflammatory drug with poor water solubility, so the absorption is less than optimal. One method to improve the solubility of ketoprofen is through the formation of multicomponent solid forms. The success of the formation of the multicomponent solid forms is strongly influenced by interactions between components in their solids. In this study, the analysis of the interactions in solid form of ketoprofen-coformers was carried out using the differential scanning calorimetry (DSC) and hot stage microscopy (HSM) with adipic acid and isonicotinamide as coformers. From the experimental results, the mixtures of ketoprofen-adipic acid show a solid-liquid phase diagram that indicates a simple eutectic system with eutectic points on the molar fraction of ketoprofen 0.9 and temperature at 92.9 °C. The ketoprofen-isonicotinamide mixtures have a eutectic system with the peritectic point. The solid-liquid phase diagram has indicated that the ketoprofen-adipic acid in eutectic composition forms a miscible liquid phase without interaction in its solid form, whereas the ketoprofen-isonicotinamide forms a miscible liquid phase accompanied by interaction with the excess component. The results of the HSM analysis showed the same phenomenon as the result of the DSC experiment and have confirmed with the FTIR analysis

Reverse Docking, Molecular Docking, Absorption, Distribution, and Toxicity Prediction of Artemisinin as an Anti-diabetic Candidate Ruswanto Ruswanto; Richa Mardianingrum; Siswandono Siswandono; Dini Kesuma
Molekul Vol 15, No 2 (2020)
Publisher : Universitas Jenderal Soedirman

Aldose reductase is an enzyme that catalyzes one of the steps in the sorbitol (polyol) pathway that is responsible for fructose formation from glucose. In diabetes, aldose reductase activity increases as the glucose concentration increases. The purpose of this research was to identify and develop the use of artemisinin as an anti-diabetic candidate through in silico studies, including reverse docking, receptor analysis, molecular docking, drug scan, absorption, and distributions and toxicity prediction of artemisinin. Based on the results, we conclude that artemisinin can be used as an anti-diabetic candidate through inhibition of aldose reductase

HKSA secara In-Silico Senyawa 1-Benzil-3- Benzoilurea dan Analognya sebagai Penghambat Reseptor Bruton Tyrosine Kinase (BTK) Denis Cristian Sudarno; Farida Suhud; Siswandono
KELUWIH: Jurnal Kesehatan dan Kedokteran Vol. 3 No. 1 (2021): Keluwih: Jurnal Kesehatan dan Kedokteran (December)
Publisher : Direktorat Penerbitan dan Publikasi Ilmiah, Universitas Surabaya

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.24123/kesdok.V3i1.4803

Abstract—In this study, a new anticancer drug design for non-Hodgkin’s lymphoma was carried out, with a molecular docking approach from the compound 1-benzyl-3-benzoylurea parent and its analog as an anticancer compound. The purpose of the study was to obtain the best quantitative structure-activity relationship (QSAR). The in-silico activity test was carried out on the new 1-benzyl-3-benzoilurea and its analog compound against the Bruton Tyrosine Kinase receptor (BTK) PDB code (5FBN) by using the Molegro Virtual Docker 5.5 program and producing a RS (Rerank Score) value for the test compound and Acalabrutinib was used as a comparison. This study also conducted bioavailability by predicting the value of F (intestinal human absorption) in the pkCSM program and toxicity studies by predicting LD50 values using the Protox II program. Correlation and regression were performed using the RS, F, and LD50 values that we obtained on the physicochemical properties of the test compound using the IBM SPSS version 24 program. The best equation is obtained as follows: (1) F = 0.851 Es Taft - 6.116 σ - 1.969 π² + 3.620 π + 90.809; (2) RS = 4.376 Es Taft - 88.802; (3) LD50 = 672.518 CMR - 669.385 ClogP - 813.806. From the results of the best equation is obtained that the activity is influenced by the parameters of steric physicochemical properties (Es Taft). Keywords: 1-benzyl-3-benzoylurea, code pdb:5fbn, in-silico, non-hodgkin lymphoma Abstrak—Pada penelitian ini dilakukan rancangan obat baru antikanker Limfoma non-Hodgkin, dengan pendekatan penambatan molekul dari senyawa induk 1-benzil-3-benzoilurea dan analognya sebagai senyawa antikanker.Tujuan penelitian ini untuk mendapatkan persamaan hubungan struktur aktivitas (HKSA) terbaik. Uji aktivitas in-silico dilakukan terhadap senyawa baru 1-benzil-3-benzoilurea dan analognya terhadap reseptor Bruton Tyrosine Kinase (BTK) kode PDB 5FBN dengan menggunakkan program Molegro Virtual Docker 5.5 dan menghasilkan nilai RS (Rerank Score) untuk senyawa uji dan Acalabrutinib digunakan sebagai pembanding. Penelitian ini juga dilakukan studi bioavaibilitas dengan memprediksi nilai F (intestinal human absorbtion) pada program pkCSM dan studi toksisitas dengan memprediksi nilai LD50 menggunakan program Protox II. Korelasi dan regresi dilakukan menggunakan nilai RS, F dan LD50 yang telah diperoleh terhadap parameter sifat fisikokimia senyawa uji menggunakan program IBM SPSS versi 24. Persamaan terbaik yang diperoleh sebagai berikut: (1) F = - 1.969 π² + 0.851 Es Taft - 6.116 σ + 3.620 π + 90.809 (2) RS = 4.376 Es Taft - 88.802 (3) LD50 = 672.518 CMR - 669.385 ClogP - 813.806. Dari hasil persamaan terbaik tersebut diperoleh bahwa aktivitas dipengaruhi oleh parameter sifat fisikokimia sterik (Es Taft). Kata kunci: 1-benzil-3-benzoilurea, in-silico, kode pdb: 5fbn, limfoma non-hodgkin

Uji in silico Aktivitas Sitotoksik dan Toksisitas Senyawa Turunan N-(Benzoil)-N’- feniltiourea Sebagai Calon Obat Antikanker Dini Kesuma; Siswandono Siswandono; Bambang Tri Purwanto; Suko Hardjono
JPSCR: Journal of Pharmaceutical Science and Clinical Research Vol 3, No 1 (2018)
Publisher : Universitas Sebelas Maret

Senyawa N-(benzoil)-N’-feniltiourea mempunyai gugus farmakofor yang sama dengan turunan urea yang mempunyai aktivitas antikanker, sepertihidroksiurea, sehinggalayakdijadikansenyawaindukuntukdikembangkanlebihlanjutmelaluimodifikasistruktur. Penelitianinibertujuanuntukmemprediksiaktivitas sitotoksik dan toksisitas dari duapuluh tiga senyawa turunanN-(benzoil)-N’-feniltiourea sebagaicalonobatantikanker. Salah satumekanismekerjaturunanN-(benzoil)-N’-feniltiourea sebagaiantikanker adalah menghambat VEGFR2,regulatorpentinguntuk proses angiogenesis, sertasangatberperanuntukpertumbuhan tumor dan metastasis. Aktivitas biologis dapat diprediksi melalui pemodelan molekul yang disebut uji in silico, menggunakan program MVD (Molegro Virtual Docker),sedang toksisitas dapat diprediksi menggunakan program pkCSMdanProtoxonline tool. Uji in silico dilakukan dengan melakukan docking senyawa yang akan diprediksi aktivitasnya dengan target reseptor, VEGFR2, PDB ID. 3WZE.Hasildockingberupaenergiikatandigambarkandengannilai Rerank Score (RS).Senyawa dengan nilai RS kecil berarti mempunyai ikatan ligan-reseptor yang stabil dan diprediksi mempunyai aktivitas yang besar. Dari hasilujiin silicodisimpulkanbahwasemuaturunanN-(benzoil)-N’-feniltiourea diprediksimenimbulkantoksisitas relatifrendah, danmempunyai aktivitas sitotoksik lebihbesardibandinghidroksiurea, tetapimasihlebihrendahdibandingsorafenib.N-(4-propoksibenzoil)-N’-feniltioureadanN-(3,5-di-trifluorometilbenzoil)-N’-feniltioureadiprediksi mempunyai aktivitas sitotoksik paling besar tetapi menimbulkan hepatotoksik, sehingga sebagai senyawa terpilih untuk disintesis dan dikembangkan lebih lanjut adalah N-(3,4-dimetilbenzoil)-N’-feniltiourea.

SINTESIS, UJI AKTIVITAS SITOTOKSIK IN VITRO DAN MOLECULAR DOCKING SENYAWA 1-(4-KLOROBENZOIL)-1,3-DIMETILUREA Dian Agung Pangaribowo; Siswandono Siswandono; Bambang Tri Purwanto
Jurnal Kimia Terapan Indonesia Vol 16, No 1 (2014)
Publisher : Research Center for Chemistry - LIPI

Senyawa 1-(4-klorobenzoil)-1,3-dimetilurea telah dirancang, disintesis, diidentifikasi struktur, dan diuji aktivitas sitotoksik secara in vitro. Simulasi docking dilakukan dengan memposisikan senyawa ke dalam sisi aktif reseptor Checkpoint kinase 1 (Chk1) untuk menentukan model pengikatan ligan reseptor. Sintesis 1-(4-klorobenzoil)-1,3-dimetilurea dilakukan lewat reaksi asilasi antara 1,3-dimetilurea dan 4-klorobenzoil klorida. Kemurnian produk hasil sintesis ditentukan dengan metode Kromatografi Lapis Tipis (KLT).Identifikasi struktur dilakukan dengan spektrofotometer UV, FT-IR dan spektrometer NMR. Hasil uji antiproliferatif menunjukkan bahwa senyawa 1-(4-klorobenzoil)-1,3-dimetilurea memiliki aktivitas sitotoksik terhadap sel HeLa yang lebih baik dibandingkan dengan kontrol positif yaitu hidroksiurea. Senyawa 1-(4-klorobenzoil)-1,3-dimetilurea dengan potensi aktivitas sitotoksik ini dapat menjadi agen antikanker yang potensial.Â Kata kunci: 1-(4-klorobenzoil)-1,3-dimetilurea, molecular docking, sintesis, aktivitas sitotoksik, hidroksiureaÂ A novel 1-(4-chlorobenzoyl)-1,3-dimethylurea has been designed, synthesized, structurally determined, and the in vitro cytotoxic activity was evaluated. Docking simulation was performed to position this compound into the Checkpoint kinase 1 (Chk1) active site to determine the probable binding model. Synthesis of 1-(4-chlorobenzoyl)-1,3-dimethylurea was completed by acylation reaction between 1,3-dimethylurea and 4-chlorobenzoyl chloride. The purity of synthesized product was determined by Thin Layer Chromatography. Structure identification was performed by UV spectrophotometer, FT-IR and NMR spectrometer. Antiproliferative assay result demonstrated that this compound possessed good cytotoxic activity against HeLa cells, which is comparable to the positive control, hydroxyurea. This compound with potent cytotoxic activity might be a potential anticancer agent.Â Keywords: 1-(4-chlorobenzoyl)-1,3-dimethylurea, molecular docking, synthesis, cytotoxic activity

Formation of Ketoprofen-Malonic Acid Cocrystal by Solvent Evaporation Method Yudi Wicaksono; Dwi Setyawan; Siswandono Siswandono
Indonesian Journal of Chemistry Vol 17, No 2 (2017)
Publisher : Universitas Gadjah Mada

The purpose of this work was to explore the formation of ketoprofen-malonic acid cocrystal by solvent evaporation method. Early detection of cocrystal formation was conducted by hot stage microscopy and solid-liquid phase diagram. Cocrystal were prepared by solvent evaporation method by using isopropyl alcohol as solvent. Characterization of cocrystal was done by Powder X-Ray Diffractometry (PXRD), Differential Scanning Calorimetry (DSC), Fourier Transform Infrared (FTIR) Spectroscopy and Scanning Electron Microscopy (SEM). The results of hot stage microscopic and solid-liquid phase diagram indicated formation of ketoprofen-malonic acid cocrystal. PXRD and DSC measurements showed stoichiometric ratio of cocrystal ketoprofen-malonic acid (2:1). The ketoprofen-malonic acid cocrystal had melting point at 86.2 °C and unique peaks of PXRD pattern at 2θ of 6.1°, 17.8°, 23.2° and 28.6°. FTIR spectra indicated the formation of cocrystal due to interaction of C=O ketone group of ketoprofen with MA molecule. SEM images show that ketoprofen-malonic acid cocrystal have multi-shaped particles with rough surfaces.

Preparation and Characterization of a Novel Cocrystal of Atorvastatin Calcium with Succinic Acid Coformer Yudi Wicaksono; Dwi Setyawan; Siswandono Siswandono; Tri Agus Siswoyo
Indonesian Journal of Chemistry Vol 19, No 3 (2019)
Publisher : Universitas Gadjah Mada

Preparation and characterization of a novel cocrystal of atorvastatin calcium with succinic acid coformer were successfully performed. This research aims to modify the crystalline form of atorvastatin calcium through cocrystallization with succinic acid coformer. The cocrystal was prepared by a solvent evaporation method and characterized by Powder X-Ray Diffraction (PXRD), Differential Scanning Calorimetry (DSC), Fourier Transform Infrared Spectroscopy (FTIR) and Scanning Electron Microscopy (SEM). The atorvastatin calcium-succinic acid cocrystal has new crystalline peaks at 2θ of 12.9, 18.2 and 26.7° indicating the formation of a new crystalline phase. The cocrystal showed the melting point at 205.7 °C with an enthalpy of fusion 30.2 J/g which is different from the initial components. The FTIR spectra of cocrystal showed the shifting of absorption peaks of groups of initial components indicating of formation of atorvastatin calcium-succinic acid cocrystal through acid–amide intermolecular hydrogen bond interactions. The solubility and dissolution test showed that the cocrystal has solubility and dissolution rate significantly higher than the solubility and dissolution rate of pure atorvastatin calcium.

In Silico Molecular Docking and Toxicity Studies of Bioactive Fucoidan Compound from Brown Seaweed as Potential of Antihypertensive Agus Kurniawan; Siswandono Siswandono; Esti Mumpuni; Syamsudin Abdillah
Pharmacon: Jurnal Farmasi Indonesia Vol 19, No 1 (2022)
Publisher : Universitas Muhammadiyah Surakarta

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.23917/pharmacon.v19i1.15933

Angiotensin Converting Enzyme (ACE) is an enzyme that can convert angiotensin 1 to angiotensin 2 peptide, which is a strong vasoconstrictor that causes hypertension. Fucoidan (4,5-dihydroxy-2,6-dimethyltetrahydro-2H-pyran-3-yl hydrogen sulfate) is one of the polysaccharide chemical compounds found in seaweed and is reported to have the ability to inhibit ACE activuty in vitro. The aim of this study is to predict of the binding interaction between fucoidan and amino acids in ACE and to use the native captopril ligand (MCO702) as the standard ligand. Analysis of the molecular docking of fucoidan and captopril compounds against ACE (1UZF) using Molegro 6.0 and Chemoffice Professional 17.1 Software and for toxicity analysis using pkCMS online tools. The results of the docking prediction showed that fucoidan had MolDock and Rerank Score values of -82.311 kcal/mol and -70.872 kcal/mol, respectively, which were not much different from captopril, namely -84.816 kcal/mol and -74.758 kcal/mol. Fucoidan and captopril are also easily absorbed and have good permeability and are classified as low toxicity, but are dangerous if ingested in the 2000 LD50≤ 5000 mg/kg range. Fucoidan has the potential as a candidate for antihypertensive drugs because it is predicted that in silico has the same ability as captopril.

Co-Authors Agnes Nuniek Winanta Agus Kurniawan Aguslina Kirtishanti Andayani, Rina Ani Riani Hasana Anindi Lupita Nasyanska Arinil Hidayati Bambang Tri Purwanto Bella Anggraini Putri Denis Cristian Sudarno Dian Agung Pangaribowo Dian Triwidiandany Diyah, Nuzul Wahyuning Dwi Setyawan Esti Mumpuni Farida Suhud Farizah Izazi Hadi Poerwono Ika Trisharyanti Dian Kusumowati Isnaeni Iwan Sahrial Hamid Juni Ekowati Kholis Amalia Nofianti Marcellino Rudyanto Mohammad Rizki Fadhil Pratama Muchlisin, M. Artabah Noor Erma Nasution Nuzul Wahyuning Diyah Parwitha, Ida Ayu Andri Pramudita Riwanti Puspaweni, Hestining Rais Razak Richa Mardianingrum Ruswanto, Ruswanto Sugijanto Suko Hardjono Suzana Syahrani, Achmad Syamsudin Abdillah Tri Agus Siswoyo Tri Widiandani Tutuk Budiati Yudi Wicaksono Yuli Ainun Najih

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