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All Journal Indonesian Journal of Cancer Chemoprevention Journal of Islamic Pharmacy Journal of Islamic Medicine Farmasis: Jurnal Sains Farmasi
Firdausy, Alif Firman
Maulana Malik Ibrahim Islamic State University Of Malang
Biochemistry, Genetics & Molecular Biology Chemistry Immunology & microbiology Medicine & Pharmacology Public Health

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Predicting Pharmacokinetic Profiles of Sunflower’s (Helianthus annuus L.) Active Compounds using in Silico Approach Firdausy, Alif Firman; Muti'ah, Roihatul; Rahmawati, Eka Kartini
Journal of Islamic Medicine Vol 4, No 1 (2020): JOURNAL OF ISLAMIC MEDICINE EDISI MARET 2020
Publisher : Faculty of Medicine and Health Science, Universitas Islam Negeri Maulana Malik Ibrahim

Show Abstract | Download Original | Original Source | Check in Google Scholar | Full PDF (485 KB) | DOI: 10.18860/jim.v4i1.8840

Abstract

Introduction: Sunflower (Heliantus annuus L.) widely known as medicinal plant for treating several diseases, such as hypertension, allergy, pain, inflammation, and cancer. It contains various bioactive compounds which some of them were hellianuols. Hellianuols are a sesquiterpene lactones which marked by benzene fused 6- to 8-membered cyclic ether ring structure. To make sure that hellianuols were adequate for development as a new chemical entities, we predicted some pharmacokinetic parameters of several hellianuols compounds (A to L) through in silico approach.Methods: We constructed 3 dimensional structures of hellianuol A, B, C, D, E, F, G, H, I, J, K and L then generated the SMILE codes of each compound. These codes then used as main material for running pkCSM online tool to predict absorption, distribution, metabolism, and excretion profile of each compounds.Results: Helianuols predicted to be well absorbed in intestine (90,793% to 95,384% permeability), skin (Log Kp: -2,662 to -3,570), and high permeability against monolayer Caco-2 cell lines (LogPapp: 1,186 to 1,341 ×10-6cm/s). Unfortunately, it had been predicted that hellianuols does not well distributed in the body based on volume of distribution at steady state (VDSS: 0,094 to 0,317) value. But its also predicted that most of hellianuols had a capability to pass through blood-brain barriers (LogBBB: up to 0,389) and penetrated into central nervous system as well. Only hellianuol G, H and K predicted to be metabolized by CYP1A2 inhibitor and only hellianuol A, B, D, E and K metabolized by CYP2C19. Also predicted that hellianuols were excreted in around 0,719 to 1,082 mg/kg/day.Conclusion: Hellianuols contained in leaf aqueous extract of sunflower predicted to be a good new pharmaceutical entities candidate based on its pharmacokinetic profiles.Keywords: Hellianuol, sunflower, pharmacokinetic profie, pkCSM online tool
In Silico Prediction of Heliannuol A, B, C, D, and E Compounds on Estrogen Receptor β Agonists Roihatul Mutiah; Alif Firman Firdausy; Yen Yen Ari Indrawijaya; Hibbatullah Hibbbatullah
Indonesian Journal of Cancer Chemoprevention Vol 12, No 1 (2021)
Publisher : Indonesian Society for Cancer Chemoprevention

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.14499/indonesianjcanchemoprev12iss1pp37-45

Abstract

Heliannuols has a benzoxepine ring that produces anticancer activity by the inhibition mechanism of phosphoinositide 3 kinases (PI3K). Heliannuols are a compound that can be found in the leaves of sunflower (Helianthus annuus L.). The purpose of this study is to predict interactions, toxicity, physicochemical, and pharmacokinetics of Heliannuol A, B, C, D, and E based in silico as candidate anticancer drugs. Estrogen receptor beta (ERβ) is a new potential therapy for glioma with an antiproliferative effect. Ligands agonist ERβ have the potential activity to inhibit the proliferation of glioma cells and the discovery of this ligand has opened new therapy through the ERβ to prolong survival in cancer patients. Prediction of physicochemical properties based on Lipinski rules and penetrate in the blood-brain barrier. Receptor validation shows that 2I0G(A) has a smaller RMSD value than 2I0G(B), receptor validation is valid if the RMSD value less than 2. The result of molecular docking shows that Heliannuols comply with Lipinski rules and have low toxicity. Heliannuols also have a similar amino acid with Erteberel, but the rerank score of Erteberel still lower than Heliannuols.Keywords: Helianthus annuus, Heliannuols, estrogen receptor β (ERβ), in silico, toxicity.
In Silico Prediction of The Antiangiogenesis Activity of Heliannuol Lactone sesquiterpenes Compounds from Sunflower (Heliannthus annuus L.) Roihatul Muti'ah; Eka Kartini Rahmawati; Tanaya Jati Dhrama Dewi; Alif Firman Firdausy
Indonesian Journal of Cancer Chemoprevention Vol 12, No 2 (2021)
Publisher : Indonesian Society for Cancer Chemoprevention

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.14499/indonesianjcanchemoprev12iss2pp90-98

Abstract

Heliannuols are sesquiterpenes lactone compounds considered to have anticancer activity on the brain cancer. Cancer cell growth is related to overexpression of Vascular Endothelial Growth Factor Receptor-2 (VEGFR-2) as a pro-angiogenic pathway, which becomes the main factor of angiogenesis and progression. This research aims to predict anti-angiogenic, toxicity, and physicochemical properties of heliannuols. Physicochemical properties were predicted referred to Lipinski’s rule of five (Lipinski RO5), while absorption, distribution, metabolism, and excretion were predicted by using pkCSM online tool. The toxicity of compounds was predicted by using Protox II online tool, and interaction of the ligand with receptors was predicted by conducting validation (VEGFR-2 (PDB ID: 3WZE)) and molecular docking using Molegro Virtual Docker (MVD). The result revealed that Lipinski RO5 compatible heliannuols had the lowest LD50 2148 mg/kg predictive LD50 predictive values of heliannuol D. The docking result was described by rerank score (RS), representing the bound energy form and compares with Sorafenib as a reference drug. Five medium strength VEGFR-2 chemical substances with rerank score: heliannuol A -56.9496, heliannuol heliannuol B -70.83646, heliannuol C -61,3292, heliannuol D -49.61646, and heliannuol E -75.5164. No better rerank score was recorded for all inhibitors than sorafenib (-128.0683). The heliannuols interacted with amino acid residues Glu885 and Asp1046 that probably conferred the antiangiogenic activity. Taken together, heliannuol D had the greates activity to the target protein and complied Lipinski RO5.Keywords: anti-angiogenic, toxicity, heliannuol, VEGFR-2, brain cancer, molecular docking.
Uji Sitotoksistas Ekstrak Etanol 96% Daun Semanggi (Marsilea crenata Presl.) pada Sel hFOB 1.19 dengan Metode Microtetrazolium (MTT) Assay Burhan Ma'arif; Nabila Rosa; Meilina Ratna Dianti; Alif Firman Firdausy; Hening Laswati; Mangestuti Agil
FARMASIS: Jurnal Sains Farmasi Vol 1 No 1 (2020): Farmasis : Jurnal Sains Farmasi
Publisher : Universitas PGRI Adi Buana, Surabaya

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Abstract

Semanggi (Marsilea crenata Presl.) merupakan salah satu tanaman yang telah dimanfaatkan oleh masyarakat Indonesia, khususnya Jawa Timur, sebagai bahan makanan selama beberapa dekade. Marsilea crenata Presl. mengandung senyawa fitoestrogen memiliki struktur dan fungsi mirip estrogen dalam tubuh. Tujuan penelitian melakukan uji sitotoksisitas dan menentukan nilai IC50 dari ekstrak etanol 96 persen daun Marsilea crenata Presl. terhadap sel hFOB 1.19. Metode yang digunakan adalah microtetrazolium (MTT) assay dengan microplate reader. Sel dikultur pada microplate-96 well dan diberikan ekstrak dengan variasi dosis 62,5 ppm; 125 ppm; 250 ppm; 500 ppm; 1000 ppm; 2000 ppm dan 4000 ppm, kemudian ditambahkan reagen MTT 100μL, diinkubasi selama 2-4 jam dan ditambahkan SDS 10 persen sebagai stopper. Pembacaan hasil menggunakan microplate reader. Hasil dari pembacaan tersebut digunakan sebagai perhitungan nilai IC50 yang dapat menunjukkan tingkat sitotoksisitas ektrak etanol 96 persen Marsilea crenata Presl. Nilai IC50 yang didapatkan sebesar 2074,965 μg/ml. Berdasarkan hasil tersebut ekstrak etanol 96 persen Marsilea crenata Presl. dapat dikatakan aman dan tidak bersifat sitotoksik jika dikembangkan menjadi bahan obat.
Acute Toxicity of 70% Ethanol Extract of Kenitu (Chrysophyllum cainito L.) Leaves of Wistar Rats (Rattus norvegicus) Maulina, Novia; Fawzia, Rachma Izza; Firdausy, Alif Firman; Quintão, Roberto Doutel; Ma'arif, Burhan
Journal of Islamic Pharmacy Vol 9, No 1 (2024): J. Islamic Pharm.
Publisher : Universitas Islam Negeri Maulana Malik Ibrahim Malang

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.18860/jip.v9i1.27019

Abstract

The postmenopausal phase, which results in a lack of estrogen levels and is one of the triggers of menopausal symptoms, contributes to the elderly's cognitive function decline. This condition can also cause joint and bone pain, bladder and urinary tract disorders, and sexual problems. Based on several studies, it is known that kenitu (Chrysophyllum cainito L.) contains phytoestrogen compounds with a structure similar to the hormone estrogen, so kenitu has the potential as an alternative treatment for disease conditions with risk factors for estrogen deficiency. The study was conducted to determine the estimated lethal dose 50 (LD50) value based on the Globally Harmonized System (GHS) classification as well as macroscopic (physical, behavioral, and average weight gain per day) and microscopic (liver and kidney histology) values in Wistar rats against the administration of 70% ethanol extract of kenitu leaves at a dose of 2000 mg/kg body weight (BW). The Up-and-Down Procedure (UDP) acute toxicity test method was used for this study. The maximum dose was 2000 mg/kg BW of ethanol extract from 70% kenitu leaves. The study found that the 70% ethanol extract of kenitu leaves had more than 2000 mg/kg BW LD50 value against Wistar rats. Based on the classification of the GHS, it can be concluded that 70% ethanol extract of kenitu leaves against Wistar rats is classified as low toxicity.
Co-Authors Burhan Ma'arif Eka Kartini Rahmawati Fawzia, Rachma Izza Hening Laswati Hibbatullah Hibbbatullah Ma'arif, Burhan Mangestuti Agil Meilina Ratna Dianti Muti'ah, Roihatul Nabila Rosa Novia Maulina Quintão, Roberto Doutel Rahmawati, Eka Kartini Roihatul Muti'ah Roihatul Mutiah Tanaya Jati Dhrama Dewi Yen Yen Ari Indrawijaya