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All Journal Jurnal farmasi UIN Alauddin Makassar
Nursalam Hamzah
Jurusan Farmasi FKIK UIN Alauddin
Biochemistry, Genetics & Molecular Biology Health Professions Immunology & microbiology Medicine & Pharmacology Public Health

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STUDI HUBUNGAN KUANTITATIF STRUKTUR-AKTIVITAS (HKSA) DAN DOCKING MOLEKULER SENYAWA TURUNAN OXABICYCLOHEPTENE SULFONAMIDE (OBHS) SEBAGAI ANTAGONIS RESEPTOR ESTROGEN- α PADA TERAPI KANKER LEHER RAHIM (SERVIKS) Nursalam Hamzah; Afrisusnawati Rauf; Asyraful Anam
Jurnal Farmasi UIN Alauddin Makassar Vol 2 No 1 (2014): Jurnal Farmasi
Publisher : Universitas Islam Negeri Alauddin Makassar

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.24252/jurfar.v2i1.2171

Abstract

A research study of quantitative structure-activity relationship (QSAR) and molecular docking of Oxabicycloheptene Sulfonamide (OBHS) derivates as Estrogen Receptor α (ERα) antagonist in Cervical Cancer treatment was performed. This study aims to find similarities QSAR models of Oxabicycloheptene Sulfonamide derivates as ERα antagonist and assess the interaction model of Oxabicycloheptene Sulfonamide derivates towards the side of the ERα (pdb code:   1G50   and   3ERT)   binding   (binding   site).   In   this   research   tested   against   9 Oxabicycloheptene Sulfonamide derivate compounds. The first, drawing compounds and ab initio optimization at the HyperChem program. Further test descriptor values, statistical calculation method multilinier regression analysis, z-score validation and Leave-One-Out validation method. Obtained from experiments performed equation : log 1/IC50 = 5.2006 + (- 3.52E-06 AM1_Eele) + (4.46E-05 AM1_HF) + (0.5737 log S) + (0.8919 mr) + (-0.0392 vol), which n = 9, r2 = 0.9404, and q2 = 0.7388. In the process of molecular docking, ligand and receptor preparation done first before to performing docking simulation. Obtained results from docking to protein code 1G50 experiments which compound 13 showed better results with a docking score (S) -12.2016. Then, results from docking to protein code 3ERT experiments which compound 12 showed better results with a docking score (S) -10.3484.
Pengembangan dan Profil Farmakokinetik Senyawa Turunan Pirazolo-(3,4-D)-Pirimidin Sebagai Inhibitor Mer Secara Insilico Nursalam Hamzah; Nurmaya Efendi; Muh. Hidayat
Jurnal Farmasi UIN Alauddin Makassar Vol 2 No 2 (2014): Jurnal Farmasi
Publisher : Universitas Islam Negeri Alauddin Makassar

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.24252/jurfar.v2i2.2207

Abstract

The Mer receptor is an important target for development of molecular probes in oncology because just expressed by T cell Acute Leukemia Lymphboblastic and not expressed by T-cell normal and a ATP kinase competitive inhibitor. The purpose of this research is development derivate Pyrazolo-[3,4-D]-pyrimidin then choose candidate active and selective chemicals for Mer receptor to be a treatment for acute leukemi lymphoblastic by insilico. Procedures are began with modelingand geometry optimization of molecular structure which made by HyperChem 8.0. Geometry optimization was performed by Ab initio method. QSAR descriptors were calculated by MOE 2009. The next step is determine pharmacokinetic profile with AdmetSAR and DemPred. Based on pharmacokinetic predictions overall koefisian compounds have the same choice 1.0000 on human intestinalabsorption can be absorbed properly. the most well permeabiltas Caco2 cells are compounds 008 and 115. Compounds 008 and 115 also has the lowest coefficient on thepenetration of blood brain barrier. Compounds 008 and 115 have the smallest volume of distribution is 2.400352 L / kg means that the volume of the compounds 008 and 115.Compounds with the best clearance of compounds 001 and 111 with a clearan  of 2.058811 ml / min / kg.
STUDI INSILICOHUBUNGAN KUANTITATIF STRUKTUR-AKTIVITAS (HKSA)SENYAWA TURUNAN BENZIMIDAZOLE, DOCKING MOLEKUL, PENELUSURAN FARMAKOFOR, VIRTUAL SCREENING, UJI TOKSISITAS, PROFIL FARMAKOKINETIK SEBAGAI ANTI-TUBERKULOSIS Nursalam Hamzah; Nur Syamsi Dhuha; Reza Ramadhan
Jurnal Farmasi UIN Alauddin Makassar Vol 3 No 3 (2015): Jurnal Farmasi
Publisher : Universitas Islam Negeri Alauddin Makassar

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.24252/jurfar.v3i3.2215

Abstract

Telah dilakukan Telah dilakukan penelitian studi hubungan kuantitatif struktur-aktivitas (HKSA), docking molekul, penelusuran farmakofor, virtual screening, uji toksisitas, dan profil farmakokinetik pada turunan Benzimidazole sebagai inhibitor DNA Gyrase pada penyakit Tuberkulosis secara in silico. Penelitian ini bertujuan untuk menemukan model persamaan HKSA senyawa, menemukan fitur-fitur farmakofor senyawa yang  bertanggung jawab atas aktivitas dan selektivitas DNA Gyrase, serta memilih senyawa hasil virtual screening yang kemudian ditentukan profil farmakokinetik, toksisitas, dan toksisitas metabolit untuk pengobatan Tuberkulosis. Prosedur dimulai dengan pemodelan dan optimasi geometri struktur molekul pada perangkat lunak HyperChem 8.0. Optimasi geometri dilakukan dengan metode Ab initio. Perhitungan Deskriptor HKSA, penentuan fitur farmakofor dan docking molekul dilakukan  dengan menggunakan perangkat lunak MOE 2009. Selanjutnya pengujian toksisitas dengan perangkat lunak Toxtree dan AdmetSAR, serta penentuan profil farmakokinetik dengan menggunakan program berbasis web PreADME dilakukan untuk 150.000 senyawa natural product dari zinc database. Dari penelitian didapatkan persamaan: Log 1/MIC = -8.6816 + 1.6938 AM1_LUMO + 0.0160 ASA_H – 3.9194 mr  + 0.1087 VSA, dimana r2 = 0,955 dan q2 = 0,8761, selanjutnya diperoleh hasil docking molekul pada protein kode 2XCS, senyawa 23 menunjukkan nilai docking score (S) -190.9309. Hasil virtual screening pada zinc database diperoleh senyawa dengan kode ZINC08964902 adalah senyawa yang paling baik diantara 150.000 senyawa yang dilihat dari sisi kecocokan pada query farmakofor, docking dengan metode farmakofor, prediksi bioavailabilitas menggunakan rule of 5 Lipinski, dan prediksi ADME/T
STUDI HUBUNGAN KUANTITATIF STRUKTUR-AKTIFITAS (HKSA)SENYAWA TURUNAN 4-AMINOQUINOLIN PIRIMIDIN, DOCKING MOLEKUL, PENELUSURAN FARMAKOFOR, VIRTUAL SCREENING, UJI TOKSISITAS, DAN PROFIL FARMAKOKINETIK SEBAGAI ANTIMALARIA SECARA IN SILICO Nursalam Hamzah; Afrisusnawati Rauf; Ariwanti Ariwanti
Jurnal Farmasi UIN Alauddin Makassar Vol 3 No 4 (2015): Jurnal Farmasi
Publisher : Universitas Islam Negeri Alauddin Makassar

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.24252/jurfar.v3i4.2225

Abstract

A research of quantitative structure-activity relationship (QSAR), molecular docking, searching pharmacophore, virtual screening, toxicity test, and Pharmacokinetic Profile of 4-Aminoquinoline Pyrimidine Derivative Compounds as Plasmepsin enzyme inhibitor as Antimalarial by in silico has been conducted. This study aims to find the QSAR model equation of 4-Aminoquinoline Pyrimidine derivative compounds,  to find pharmacophore features of compounds that responsible for inhibition activity of Plasmepsin enzyme in Plasmodium falciparum, as well as to select compounds from virtual screening results then determine the pharmacocinetic profile, and the toxicity of metabolites for malaria treatment. The procedure begins with the modelling and ab initio geometry optimization of the molecular structure by HyperChem 8.0. QSAR descriptors calculation, pharmacophore feature determination and molecular docking are done by using MOE 2009. Furthermore, toxicity testing by Toxtree and AdmetSAR, as well as pharmacokinetic profile determination by using PreADME done to 150.000 natural product compounds from zinc database. From the experiments, the equation obtained: 1/IC50 = 5.3757 + (0.7514 AM1_HOMO) + (-0.3100 log P (o/w)) + (0.0065 vdw_vol), where r2 = 0.9282 dan q2 = 0.9282, beside that molecular docking results for protein code 2IGX compound 13 showed better results with the value of docking score (S) is -129.7491.  As for the compounds of zinc database, the result is a compound with code ZINC32501354 and ZINC32501366 are choosen compound among 150.000 compounds in terms of suitability of the pharmacophore query, docking by pharmacophore method, bioavailability prediction using Lipinski rule of five and from the prediction of ADME/T
Co-Authors Afrisusnawati Rauf Ariwanti Ariwanti Asyraful Anam Muh. Hidayat Nur Syamsi Dhuha Nurmaya Effendi Reza Ramadhan