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All Journal Indonesian Journal of Cancer Chemoprevention Journal of Pharmaceuticals and Natural Sciences Indonesian Journal of Chemical Science
Fardhan, Firghi Muhammad
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Biochemistry, Genetics & Molecular Biology Chemistry Health Professions Immunology & microbiology Medicine & Pharmacology Physics

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In Silico Study of Active Compounds in Guava Leaves (Psidium guajava L.) toward Angiotensin Converting Enzyme (ACE) as target for hypertension Hess, Aurelina Yunita; Ramadhani, Siti Zhahira; Andhryanti, Rifa Nurfadila; Zhafirah, Noor; Muljono, Fajar Oktavian; Fardhan, Firghi Muhammad; Novitasari, Dhania
Indonesian Journal of Chemical Science Vol. 13 No. 3 (2024): Indonesian Journal of Chemical Science
Publisher : Prodi Kimia

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.15294/ijcs.v13i3.8648

Abstract

Hipertensi adalah suatu kondisi medis kronis yang terjadi ketika tekanan darah melebihi batas normal sehingga dapat meningkatkan risiko komplikasi penyakit lainnya seperti penyakit jantung. Pengobatan hipertensi saat ini sebagian besar menggunakan obat golongan Angiotensin Converting Enzyme (ACE) inhibitors. Salah satu bahan alam yang memiliki potensi menurunkan tekanan darah ialah daun jambu biji. Tujuan penelitian ini adalah mengevaluasi senyawa aktif yang terdapat pada daun jambu biji terhadap interaksi secara molekuler pada protein ACE dengan pendekatan studi in silico. Metode yang digunakan dalam pengujian ini meliputi karakteristik drug likeness berdasarkan kaidah Lipinski, prediksi profil ADMET, penapisan farmakofor, dan penambatan molekul. Hasil pengujian menunjukkan senyawa asam klorogenat dan luteolin yang terkandung pada daun jambu biji memiliki interaksi baik dengan protein target ACE berdasarkan energi ikatannya. Oleh karena itu, daun biji dapat dikembangkan lebih lanjut sebagai kandidat berbasis bahan alam untuk membantu dalam terapi hipertensi.
Rosmarinic Acid from Orthosiphon aristatus Potentially Targets Estrogen Receptor-Alpha in Breast Cancer: In-silico Study Qurrotaayun, Ghina Alya Putri; Sitompul, Joy Elizabeth Nauli; Fadhilah, Naya; Pramudita, Fransisca Widi; Putri, Nazwa Septiriana; Muljono, Fajar Oktavian; Fardhan, Firghi Muhammad; Novitasari, Dhania
Indonesian Journal of Cancer Chemoprevention Vol 15, No 2 (2024)
Publisher : Indonesian Society for Cancer Chemoprevention

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.14499/indonesianjcanchemoprev15iss2pp150-161

Abstract

Breast cancer is the most common cancer among women. Tamoxifen, a widely used estrogen receptor-alpha (ER-α) inhibitor, is effective but often causes side effects, necessitating the search for alternative inhibitors from natural sources. Ortosiphon aristatus, also known as cat's whiskers, is a medicinal plant traditionally valued for its anti-inflammatory and antioxidant properties. Recent studies suggest its bioactive compounds may exhibit anticancer activity by inducing apoptosis in cancer cell lines. This study explores the potential of O. aristatus metabolites as ER-α inhibitors using computational approaches. Nine metabolites were assessed for their physicochemical properties based on Lipinski’s rule of five and ADMET predictions, followed by pharmacophore-based virtual screening with LigandScout and molecular docking with AutoDock. The results showed that all tested compounds complied with Lipinski’s rule, and most met ADMET criteria. Among these, rosmarinic acid was identified as one of the hit compounds based on pharmacophore screening, exhibiting binding interactions comparable to 4-hydroxytamoxifen with the ER-α amino acid residues HIS524 and GLY521. It also demonstrated a binding energy of -8.02 kcal/mol and a low inhibition constant (Ki) of 1.31 μM. These findings highlight the potential of O. aristatus and rosmarinic acid for further evaluation as candidates against ER-α in breast cancer cells.Keywords: breast cancer, estrogen receptor-alpha, Orthosiphon aristatus, in silico.
The potency of bioactive constituents in Piper betle L. for Alzheimer Targeting on Caspase-3 - in silico studies Putri, Anindya Calista Nabila; Ashriany, Raissa Rerey; Salsabila, Sitti Kesya; Rahmaharva, Naila Dwi; Muljono, Fajar Oktavian; Fardhan, Firghi Muhammad; Novitasari, Dhania
Journal of Pharmaceuticals and Natural Sciences Vol. 1 No. 2 (2024): J. Pharm. Nat. Sci.
Publisher : B-CRETA Publisher (CV. Borneo Citra Kreatama)

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.70392/rw708r52

Abstract

Alzheimer’s disease (AD) is a neurodegenerative condition that can disrupt memory, cognition, and neurological functions, Recent studies highlight caspase-3 as a potential target, with several lines of evidence pointing to the enzyme's possible role in the onset of AD. Several findings revealed that betel leaf was also examined to treat AD by targeting acetylcholinesterase in vitro and in silico, yet no evaluation had not been done in caspase-3 activity. Using molecular docking, Lipinski's and PreADMET prediction, an in-silico analysis of compounds found in betel leaf (Piper betle L.) was conducted in order to determine whether these compounds could be applied as therapeutic candidates in the treatment of Alzheimer's. To ascertain the drug similarity and ADMET profile of the evaluated ligands, the Mcule and PreADMET sites were used in the studies, which were followed by the molecular docking simulation software AutoDock. The findings demonstrated that all the tested compounds passed the physicochemical features based on Lipinski rule. Further analysis then showed that arecoline bound to the critical amino acid that involved in caspase-3 inhibition. Further evaluation needs to be done to confirm the molecular mechanism of P. betle leaves to AD.
Co-Authors Andhryanti, Rifa Nurfadila Ashriany, Raissa Rerey Fadhilah, Naya Hess, Aurelina Yunita Muljono, Fajar Oktavian Novitasari, Dhania Pramudita, Fransisca Widi Putri, Anindya Calista Nabila Putri, Nazwa Septiriana Qurrotaayun, Ghina Alya Putri Rahmaharva, Naila Dwi Ramadhani, Siti Zhahira Salsabila, Sitti Kesya Sitompul, Joy Elizabeth Nauli Zhafirah, Noor