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All Journal Bandung Conference Series: Pharmacy
Ibnu Dharsono Faizal
Prodi Farmasi, Fakultas Farmasi dan Sains, Universitas Islam Bandung, Indonesia
Chemistry Medicine & Pharmacology Public Health

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Studi In Silico Profil ADMET Senyawa Aktif Tanaman Telang (Clitoria ternateae L.) Muhammad Algif Qolbun Salim; Taufik Muhammad Fakih; Ibnu Dharsono Faizal
Bandung Conference Series: Pharmacy 423 - 432
Publisher : UNISBA Press

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.29313/bcsp.v6i2.25037

Abstract

Abstract. Clitoria ternatea L. is a medicinal plant containing various bioactive compounds with potential for drug development. This study aimed to evaluate the ADMET profile of Clitoria ternatea L. active compounds using an in silico approach. Active compounds were identified through the Knapsack database, and their chemical structures were analyzed using SwissADME to predict physicochemical properties, pharmacokinetics, drug-likeness, and medicinal chemistry parameters. Toxicity profiles were subsequently assessed using ProTox-II. The results indicated that most compounds exhibited favorable physicochemical characteristics, good gastrointestinal absorption, and acceptable drug-likeness profiles, suggesting their potential as oral drug candidates. Toxicity prediction showed that the selected compound had an LD50 value of 5000 mg/kg and belonged to toxicity class 5. It was predicted to be non-hepatotoxic, non-neurotoxic, non-mutagenic, non-carcinogenic, non-immunotoxic, and non-cytotoxic, although a potential nephrotoxic effect was identified. These findings suggest that in silico analysis is a useful preliminary screening tool for identifying promising drug candidates from Clitoria ternatea L.; however, further in vitro and in vivo studies are required to confirm their efficacy and safety. Abstrak. Clitoria ternatea L. merupakan tanaman herbal yang mengandung berbagai senyawa bioaktif dan berpotensi dikembangkan sebagai kandidat obat. Penelitian ini bertujuan menganalisis profil ADMET senyawa aktif Clitoria ternatea L. menggunakan pendekatan in silico. Identifikasi senyawa dilakukan melalui basis data Knapsack, kemudian struktur senyawa dianalisis menggunakan SwissADME untuk mengevaluasi sifat fisikokimia, farmakokinetik, drug-likeness, dan medicinal chemistry. Selanjutnya, profil toksisitas diprediksi menggunakan ProTox-II. Hasil analisis menunjukkan bahwa sebagian besar senyawa memiliki karakteristik fisikokimia yang mendukung pengembangan sebagai kandidat obat oral, dengan prediksi absorpsi gastrointestinal yang baik dan memenuhi parameter drug-likeness. Analisis toksisitas menunjukkan bahwa senyawa yang dipilih memiliki nilai LD50 sebesar 5000 mg/kg dan termasuk kelas toksisitas 5, serta tidak diprediksi bersifat hepatotoksik, neurotoksik, mutagenik, karsinogenik, imunotoksik, maupun sitotoksik, meskipun terdapat potensi nefrotoksisitas yang memerlukan kajian lebih lanjut. Penelitian ini menunjukkan bahwa pendekatan in silico dapat digunakan sebagai metode penyaringan awal dalam mengidentifikasi senyawa aktif tanaman telang yang berpotensi dikembangkan sebagai kandidat obat, namun tetap memerlukan validasi melalui pengujian in vitro dan in vivo.
Studi In Silico Profil ADME dan Drug-Likeness Senyawa Bioaktif Pegagan (Centella asiatica L.) terhadap Potensi Terapi Alzheimer Muhamad Inzaghi Divi Wijaya; Taufik Muhammad Fakih; Ibnu Dharsono Faizal
Bandung Conference Series: Pharmacy 737 - 744
Publisher : UNISBA Press

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.29313/bcsp.v6i2.25682

Abstract

Abstract. Alzheimer’s disease is a complex neurodegenerative disorder involving several pathological mechanisms, including β-amyloid accumulation, tau hyperphosphorylation, oxidative stress, neuroinflammation, neuronal apoptosis, and impaired signal transduction. Pegagan (Centella asiatica L.) contains bioactive compounds that are considered to have neuroprotective potential. This study aimed to analyze the potential of active compounds from Centella asiatica against Alzheimer’s disease using network pharmacology and molecular docking approaches. Compound data were collected from KNApSAcK, IMPPAT, and NPASS databases, followed by analysis using PubChem, SwissADME, SwissTargetPrediction, GeneCards, STRING, Cytoscape, CytoHubba, and molecular docking. A total of 160 bioactive compounds were obtained, and 31 compounds met the criteria for drug-likeness, bioavailability, and blood-brain barrier permeability. Target prediction of selected compounds identified 528 proteins, while Alzheimer’s disease-related targets from GeneCards consisted of 15,256 proteins, resulting in 431 overlapping targets. Further analysis identified PIK3CA, PIK3CB, PIK3CD, JAK2, and PTPN11 as the main protein targets. Molecular docking results showed that Mol29, namely Phaseollinisoflavan, had the best affinity toward PTPN11 with a binding affinity value of -9,13 kcal/mol. These results suggest that Centella asiatica has potential as an Alzheimer’s disease therapy candidate through multitarget and multipathway mechanisms based on in silico analysis. Abstrak. Penyakit Alzheimer merupakan gangguan neurodegeneratif kompleks yang melibatkan berbagai mekanisme patologis, seperti akumulasi β-amiloid, hiperfosforilasi tau, stres oksidatif, neuroinflamasi, apoptosis neuron, dan gangguan transduksi sinyal. Pegagan (Centella asiatica L.) diketahui memiliki senyawa bioaktif yang berpotensi memberikan aktivitas neuroprotektif. Penelitian ini bertujuan untuk menganalisis potensi senyawa aktif Centella asiatica terhadap penyakit Alzheimer menggunakan pendekatan network pharmacology dan molecular docking. Data senyawa diperoleh dari basis data KNApSAcK, IMPPAT, dan NPASS, kemudian dianalisis menggunakan PubChem, SwissADME, SwissTargetPrediction, GeneCards, STRING, Cytoscape, CytoHubba, dan molecular docking. Hasil pengumpulan data memperoleh 160 senyawa bioaktif, dengan 31 senyawa yang memenuhi kriteria drug-likeness, bioavailabilitas, dan kemampuan menembus blood-brain barrier. Prediksi target senyawa menghasilkan 528 protein, sedangkan target Alzheimer dari GeneCards memperoleh 15.256 protein, dengan 431 protein irisan. Analisis lebih lanjut mengidentifikasi PIK3CA, PIK3CB, PIK3CD, JAK2, dan PTPN11 sebagai target utama. Hasil molecular docking menunjukkan bahwa Mol29, yaitu Phaseollinisoflavan, memiliki afinitas terbaik terhadap PTPN11 dengan nilai binding affinity -9,13 kcal/mol. Hasil penelitian menunjukkan bahwa Centella asiatica berpotensi sebagai kandidat terapi Alzheimer melalui mekanisme multitarget dan multipathway secara in silico.
Co-Authors Muhamad Inzaghi Divi Wijaya Muhammad Algif Qolbun Salim Taufik Muhammad Fakih