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Computer-Aided Drug Repurposing: A Cyclooxygenase-2 Inhibitor Celecoxib as a Ligand for Estrogen Receptor Alpha Enade Perdana Istyastono; Florentinus Dika Octa Riswanto; Sri Hartati Yuliani
Indonesian Journal of Chemistry Vol 15, No 3 (2015)
Publisher : Universitas Gadjah Mada

Show Abstract | Download Original | Original Source | Check in Google Scholar | Full PDF (373.247 KB) | DOI: 10.22146/ijc.21196

Abstract

A cyclooxygenase-2 (COX-2) inhibitor celecoxib has been previously reported to have cytotoxic activities towards gastric, prostate, ovarian, colon and breast cancer cell lines. This article reports that the cytotoxic activities of celecoxib could be resulted from its activity as a potent ligand for estrogen receptor alpha (ERα). Aided by molecular docking simulations, an in silico test to examine whether celecoxib is a ligand for estrogen receptor alpha (ERα) was performed followed by in vitro test employing cytotoxic assay using 3-[4,5-dimethylthiazol-2-yl]-2,5-diphenyltetrazolium bromide (MTT) method. The compound was extracted from Celebrex®. Measured by using UV spectrophotometric method at 255.5 nm, it was identified that the content of celecoxib was 102.15 mg/271.48 mg capsule content. The in silico test indicated that celecoxib is a potent ligand for ERα. This finding was confirmed experimentally by an in vitro test that celecoxib has a comparable activity as an ERα ligand to tamoxifen, a drug of choice for breast cancer treatment.
Retrospective Validation of a Structure-Based Virtual Screening Protocol to Identify Ligands for Estrogen Receptor Alpha and Its Application to Identify the Alpha-Mangostin Binding Pose Agustina Setiawati; Florentinus Dika Octa Riswanto; Sri Hartati Yuliani; Enade Perdana Istyastono
Indonesian Journal of Chemistry Vol 14, No 2 (2014)
Publisher : Universitas Gadjah Mada

Show Abstract | Download Original | Original Source | Check in Google Scholar | Full PDF (526.117 KB) | DOI: 10.22146/ijc.21245

Abstract

The publicly available enhanced data of ligands and decoys for estrogen receptor alpha (ERα) which were recently published has made the retrospective validation of a structure-based virtual screening (SBVS) protocol to identify ligands for ERα possible. In this article, we present the retrospective validation of an SBVS protocol using PLANTS molecular docking software version 1.2 (PLANTS1.2) as the backbone software. The protocol shows better enrichment factor at 1% false positives (EF1%) value and the Area Under Curve (AUC) value of the Receiver Operator Characteristic (ROC) compared to the original published protocol. Moreover, in all 1000 iterative attempts the protocol could reproduce the co-crystal pose of 4-hydroxitamoxifen in ERα binding pocket. It shows that the protocol is not only able to identify potent ligands for ERα but also able to be employed in examining binding pose of known ligand. Thence, the protocol was successfully employed to examine the binding poses of α-mangostin, an ERα ligand found in the Garcinia mangostana, L. pericarp.
Development of a Graphical User Interface Application to Identify Marginal and Potent Ligands for Estrogen Receptor Alpha Nunung Yuniarti; Sudi Mungkasi; Sri Hartati Yuliani; Enade Perdana Istyastono
Indonesian Journal of Chemistry Vol 19, No 2 (2019)
Publisher : Universitas Gadjah Mada

Show Abstract | Download Original | Original Source | Check in Google Scholar | Full PDF (266.81 KB) | DOI: 10.22146/ijc.34561

Abstract

Employing ensemble Protein-Ligand Interaction Fingerprints (ensPLIF) as descriptors in post retrospective Structure-Based Virtual Screening (SBVS) campaigns Quantitative Structure-Activity Relationship (QSAR) analysis has been proven to significantly increase the predictive ability in the identification of potent ligands for estrogen receptor alpha (ERα). In the research presented in this article, similar approaches have been performed to construct and retrospectively validate an SBVS protocol to identify marginal ligands for ERα. Based on both validated SBVS protocols, a graphical-user-interface (GUI) application to identify if a compound is a non-, moderate or potent ligand for ERα was developed. The GUI application was subsequently used to virtually screen genistin, genistein, daidzin, and daidzein, followed by in vitro test employing a cytotoxic assay using 3-[4,5-dimethylthiazol-2-yl]-2,5-diphenyltetrazolium bromide (MTT) method.
Docking-Guided 3D-QSAR Studies of 4-Aminoquinoline-1,3,5-triazines as Inhibitors for Plasmodium falciparum Dihydrofolate Reductase Radite Yogaswara; Maria Ludya Pulung; Sri Hartati Yuliani; Enade Perdana Istyastono
Indonesian Journal of Chemistry Vol 20, No 6 (2020)
Publisher : Universitas Gadjah Mada

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.22146/ijc.50674

Abstract

Mutations in Plasmodium falciparum dihydrofolate reductase (PfDHFR), together with other mutations, hinder malaria elimination in Southeast Asia due to multiple drug resistance. In this article, molecular docking-guided three-dimensional (3D) quantitative structure-activity relationship (QSAR) analysis of 4-aminoquinoline-1,3,5-triazines as inhibitors for the wild-type (WT) PfDHFR to identify the molecular determinants of the inhibitors binding are presented. Compounds 4-aminoquinoline-1,3,5-triazines were reported promising to be developed as the non-resistant drugs. The 3D-QSAR analysis resulted in the best model with the R2 and Q2 values of 0.881 and 0.773, respectively. By correlating the molecular interaction fields (MIFs) of the best model to the docking pose employed to guide the 3D-QSAR analysis, S108 residue of the WT-PfDHFR was unfortunately recognized as one of the molecular determinants. Since the S108 residue is one of the mutation points of the PfDHFR mutants, the subsequent design strategy should modify the morpholine moiety to avoid the interaction with the S108 residue of the WT-PfDHFR.
Stability Testing of Compounding Capsule Combination between Paracetamol and Tramadol in a Private Hospital Semarang Shirley Candra Kurniawan; Michael Raharja Gani; Sri Hartati Yuliani
Journal of Fundamental and Applied Pharmaceutical Science Vol 1, No 1 (2020): August
Publisher : Universitas Muhammadiyah Yogyakarta

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.18196/jfaps.010103

Abstract

A combination of Paracetamol and Tramadol is used in mild to severe pain management. In a private Hospital Semarang, this combination is included in fast-moving drugs that it is frequently compounded and prepared in advance. The study aims to determine Beyond Use Date (BUD) in compounding capsules combination between Paracetamol and Tramadol samples. Beyond Use Date is a time limit indicating that a medicine beyond the expiration date must not be used and determined based on the results of stability testing. Samples were stored for 14 days in a tightly closed container far from direct sunlight in room temperature without AC (280C) and without silica gel, room temperature with AC (250C) without silica gel, and room temperature with AC (250C) with silica gel. Furthermore, samples underwent physical and chemical stability testing. Physical stability testing was conducted using organoleptic testing by observing direct changes from the powder color in capsules, capsules form, and scent on the samples. Meanwhile, chemical stability testing was conducted by determining the content of active ingredient from the samples using reversed-phase HPLC method and C18 as the stationary phase, methanol and aquabidest (40:60) as the mobile phase, wavelength 271 nm, flow rate 0.6 mL/min and injection volume 10 μL. The result shows that samples were physically stable for being able to retain the original physical properties showed by consistent powder color and capsules form, and there was no available scent. However, the chemical stability testing method was unable to separate and quantify the content of Paracetamol, Tramadol, and formed degradation products. It can be concluded that Beyond Use Date based on organoleptic and chemical stability testing for 14 days of compounding capsules combination between Paracetamol and Tramadol could not be determined. Nevertheless, this study showed favorable storage conditions in a tightly closed container far from direct sunlight in Room Temperature with AC (250C) with Silica Gel.
Optimization of Nanosilver Synthesis Process with Bioreductor of Binahong Leaf Extract (Anredera cordifolia (Ten.) Steenis) Rini Dwiastuti; Elsa Irnandari; Michael Raharja Gani; Sri Hartati Yuliani; Christofori Maria Ratna Rini Nastiti
Jurnal Farmasi Sains dan Komunitas (Journal of Pharmaceutical Sciences and Community) Vol 19, No 2 (2022)
Publisher : Sanata Dharma University

Show Abstract | Download Original | Original Source | Check in Google Scholar | Full PDF (560.944 KB) | DOI: 10.24071/jpsc.004465

Abstract

Nanosilver is a type of metallic silver nanoparticles and has a particle size of 1-100 nm. The method used in the synthesis of nanosilver is a chemical reduction method with silver metal precursor AgNO3 and a bioreductant of binahong leaf extract containing flavonoid compounds. This study aims to obtain the duration, temperature and optimum point in the synthesis of nanosilver with the bioreductant of binahong leaf extract using the sonication method. This type of research is purely experimental with a 2x2 factorial design. The nanosilver characterization was conducted by determining the optimum wavelength and the transmittance value of the nanosilver formed. The effect of temperature and duration of sonication on the wavelength and % transmittance of the synthesized nanosilver in this study were analyzed by ANOVA statistical test using the Minitab 19 application with a 95% confidence level. In this study, the temperature and duration of sonication as well as their interactions have an effect on the transmittance response. The statistical results of the model have a significant effect on the % transmittance response only with p-value 0.05. The optimum point was found in the synthesis of nanosilver with the bioreductant of binahong leaf extract (Anredera cordifolia (Ten.) Steenis) using a 2x2 factorial design, namely at a sonication temperature of 80°C for 10 minutes, a sonication temperature of 70oC for 15 minutes and a sonication temperature of 80oC for 15 minutes.
PEMBUATAN DAN UJI AKTIVITAS SEDIAAN UNGUENTA SCARLESS WOUND HEALING DENGAN EKSTRAK BINAHONG (Anredera cordifolia (Ten) Steenis) DAN ZAT AKTIF ANTIINFLAMASI NATRIUM DIKLOFENAK Bertha Nathania; Sri Hartati Yuliani
Jurnal Farmasi Sains dan Komunitas (Journal of Pharmaceutical Sciences and Community) Vol 12, No 2 (2015)
Publisher : Sanata Dharma University

Show Abstract | Download Original | Original Source | Check in Google Scholar | Full PDF (689.665 KB) | DOI: 10.24071/jpsc.00136

Abstract

Wounds often leave scars that interfere with skins aesthetic, even lead to health problems, in some of people, scars tend to grow excessively cause of keloid scarring or cuts. One of the causes of scarring wounds is the process of long-term inflammation. Diclofenac sodium is a bitter taste substances. Diclofenac sodium is a selective inhibitor, which inhibit COX-2 in inflammatory processes. Binahong (Anredera cordifolia) is one of the plants in Indonesia, which came from China. Binahong leaves contain saponins, flavonoids, namely quinon, steroids, monoterpenoid, and sesquiterpenoid which has been known as a wound healer. The making of ointment scarless wound healing dosage form is by combining binahong leaves extract and the addition of anti-inflammatory agent diclofenac sodium (F4), which expected to reduce the wound scar on the Switzerland Webster strain mices skin that has bleed with incision method. The test that has been used is histopathology test followed by an extensive calculation of collagen. The calculation data were analyzed using T-test with 95% confidence level. The results from this research indicate that ointment of binahong extract and diclofenac sodium (F4) produce less scar.
PEMBUATAN DAN UJI AKTIVITAS SEDIAAN GEL SCARLESS WOUND DENGAN EKSTRAK BINAHONG DAN ZAT AKTIF PIROXICAM Ayaga Divadi; Sri Hartati Yuliani
Jurnal Farmasi Sains dan Komunitas (Journal of Pharmaceutical Sciences and Community) Vol 12, No 2 (2015)
Publisher : Sanata Dharma University

Show Abstract | Download Original | Original Source | Check in Google Scholar | Full PDF (424.104 KB) | DOI: 10.24071/jpsc.00130

Abstract

Wound is a condition where the tissue integrity is damaged so that body will attempt to repair the damaged tissue by wound healing mechanism. This mechanism usually results in the scar formed by its inflammatory phase. Binahong (Anredera cordifolia (Ten.) Steenis) contains ascorbic acid and flavonoids which are important for collagen formation, to improve the rate of the wound healing process. Piroxicam can shorten or detain the inflammatory phase by inhibiting the cyclooxygenase (COX) enzymes in the prostaglandine synthesis process, which play an important role in scar formation. The aim of this research is to discover if the combination of piroxicam and binahong extract in the scarless wound gel could offer scar reduction effect. In this research, a gel preparation with binahong extract was combined with piroxicam to develop the scarless wound gel (BinPirox). The research was purely experimental. It was done by conducting a histopathological test followed by collagen area calculation. The data were analyzed by independent sample t-test with 95% significancy level. In this research, the addition of piroxicam was expected to reduce the scar formation on incisional wound of white Swiss Webster mice (Mus musculus). The result showed that BinPirox formed statistically less scar when compared to Bin (a gel preparation with binahong extract).
OPTIMASI ASAM STEARAT DAN TRIETANOLAMIN PADA SEDIAAN HAND SANITIZER CREAM EKSTRAK PEGAGAN (Centella asiatica (L.)) Elaina Elaina; Sri Hartati Yuliani
JCPS (Journal of Current Pharmaceutical Sciences) Vol 6 No 2 (2023): March
Publisher : LPPM - Universitas Muhammadiyah Banjarmasin

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

Abstract

Centella asiatica (L.) adalah salah satu tanaman yang mengandung senyawa triterpenoid dengan aktivitas antibakteri dan diprediksi memiliki potensi antivirus. Pada penelitian ini, ekstrak pegagan digunakan sebagai bahan aktif formulasi hand sanitizer cream dan bentuk sediaan krim dipilih karena memiliki komponen yang mampu melembapkan kulit sehingga dapat mengurangi risiko terjadinya kulit kering. Krim terdiri dari fase minyak, fase air, serta komponen emulgator untuk menurunkan tegangan permukaan agar kedua fase tercampur membentuk krim yang stabil. Emulgator dengan jumlah optimal dapat menghasilkan krim dengan sifat fisik baik sehingga penelitian ini bertujuan untuk mengetahui jumlah optimal dari emulgator yaitu asam stearat dan trietanolamin serta pengaruhnya terhadap sifat fisik dan stabilitas sediaan hand sanitizer cream ekstrak pegagan. Jenis penelitian ini adalah kuasi eksperimental dengan menggunakan metode desain faktorial. Analisis data menggunakan software Design Expert Version 13 (free trial) dengan dua faktor dan dua level yaitu asam stearat (6,4 gram dan 9,4 gram) dan trietanolamin (2,5 gram dan 3,2 gram). Respons yang dianalisis adalah viskositas, daya sebar, pH, dan pergeserannya dengan uji two-way ANOVA tingkat kepercayaan 95%. Hasil yang diperoleh adalah asam stearat dan trietanolamin berpengaruh pada viskositas, daya sebar, dan pH. Diperoleh area optimum pada rentang jumlah asam stearat 6,4-9,4 gram dan trietanolamin 2,5-3,0 gram.
Quality Test of Extemporaneously Prepared Tramadol and Paracetamol Capsules Combination Derived From a Private Hospital in Semarang Paulus Unggul Wikan Prabandono; Michael Raharja Gani; Sri Hartati Yuliani
Journal of Tropical Pharmacy and Chemistry Vol. 5 No. 4 (2021): J. Trop. Pharm. Chem.
Publisher : Faculty of Pharmacy, Universitas Mulawarman, Samarinda, Indonesia, 75117, Gedung Administrasi Fakultas Farmasi Jl. Penajam, Kampus UNMUL Gunung Kelua, Samarinda, Indonesia

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.25026/jtpc.v5i4.287

Abstract

Tramadol and paracetamol are analgesic drugs that are often combined and made in the form of extemporaneously prepared capsules dosage form to treat moderate to severe pain management. This study aims to determine the quality of prescribed medication of extemporaneously prepared tramadol and paracetamol capsules combination taken from a private hospital in Semarang covering weight uniformity, moisture content, disintegration, and content uniformity. This type of research is a descriptive observational cross-sectional design. Samples were taken using simple random sampling at a pharmaceutical installation in a private hospital in Semarang. The observation result from four types of testing was compared against the standard values of each test’s parameter listed in the Indonesian Pharmacopoeia V. The results are, samples meet the weight uniformity test with an acceptance value of 7.34%; meet the moisture content test with an average moisture content of 2.647% for the first day and 3.04% for the seventh day; meet the disintegration test with a breakdown time of fewer than 15 minutes; and did not meet the uniformity test with acceptance value of 34.06% for paracetamol and 34.30% for tramadol. It can be concluded that the prescribed medication of extemporaneously prepared capsule samples derived from a private hospital in Semarang can fulfill the standard values listed in the Indonesian Pharmacopoeia V except for the content uniformity test.
Co-Authors Achmad Fudholi Adi, Antonius Iswara Agnes Mutiara Kurniawan Agustina Setiawati Ani, Ni Wayan Annabel, Evangeline Keisha Arini Safti Sandrapitaloka Arpan, Verdynant Augusto Ayaga Divadi Bernadetta Karina Sekar Maheswari Bertha Nathania Branitasandini, Adhika Branitasandini, Regina Epiphania Branitasandini, Regina Epiphania Adhika Christofori Maria Ratna Rini Nastiti Chusien, Adhita Wicaksaneng Naya Brena David Chandra Putra Desi Amroni Kasanah Dina Christin Ayuning Putri Dita Maria Virginia Elaina Elaina Elliora, Greata Elsa Irnandari Enade Perdana Istyastono Enade Perdana Istyastono Enade Perdana Istyastono Enade Perdana Istyastono Enade Perdana Istyastono Evy Fenny Veronica Felicia Satya Christania Florentinus Dika Octa Riswanto Fransiska Revana Restiana Gani, Michael Raharja Handika Immanuel Hede, Marry Grace Florensia Ignasius Adi Kurniawan Kerenhapukh, Miracle Kinanthi, Eleonora Galuh Windu Lestari, Fajar Sri Lewier, Bryan Melianus Agustinus Limianty, Angela Lu, Felisha Marchaban . Maria Faustina Sari Maria Ludya Pulung Maywan Hariono Melviya Sudianto Melynia Sintha Dewi Michael Raharja Gani Michael Raharja Gani Michael Raharja Gani Michael Raharja Gani Novela, Yuven Nugraha, Alvin Arya Nunung Yuniarti Paulus Unggul Wikan Prabandono Pebrianty, Sahara Petrus Damiani Tosan Aji Prita Patricia Radite Yogaswara reza eka putra Rini Dwiastuti Rini Dwiastuti Salainti, Madeleine Trisha Sara Septi Widayani Shirley Candra Kurniawan Sihombing, Meisyah Marito Sudianto, Melviya Suwijiyo Pramono Tasik, Sulistiana Tulung, Cindy Stevani Wandansari, Eustachia Diajeng Wardhani, Kresentia Ayu Kusuma Waskitha, Stephanus Satria Wira Wibowo, Safri Sekti Yulia Yulia YUMI RAHMADANI