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In Silico Study of Potential Active Compounds in Guava Leaves (Psidium guajava L.) Targeting Beta Estrogen for Breast Cancer Therapy Nazma Mumtaz Sidik; Nabillah Fauziyyah; Nissa Andjani Kusmawidiyanti; Difla 'Afina Ghifari Suhendar; Nawadhir Fauzan; Shela Salsabila; Muchtaridi Muchtaridi
Indonesian Journal of Cancer Chemoprevention Vol 16, No 2 (2025)
Publisher : Indonesian Society for Cancer Chemoprevention

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.14499/indonesianjcanchemoprev16iss2pp79-92

Abstract

Breast cancer is a disease that is the main cause of death, especially in women, where malignant cells form in breast tissue. Some breast cancers are sensitive to hormone estrogen. Overexpression that occurs from an estrogen receptor will increase excessive proliferation. ER-β was chosen as a therapeutic target protein because it can inhibit the proliferation and invasion of breast cancer cells and trigger apoptosis. In this in silico study, a test was carried out on the activity of the active compound content of potential secondary metabolites in Guava plants (Psidium guajava L.) in the leaves aimed at the Estrogen Beta receptor (ER-β) for breast cancer therapy. The goal is to obtain new compound candidates to help pharmacological therapy of breast cancer. This can be seen from the results of re-docking of natural ligands (Genistein) and docking of fifty test ligands which are potential secondary metabolite compounds contained in Guava plants (Psidium guajava L.) in the leaves. The compound that has the greatest potential to activate ER-β as an antiproliferation of breast cancer cells is Clionasterol.Keywords: Breast cancer, Psidium guajava L., ER-β Agonist, molecular docking, clionasterol.
The Ins and Outs of Alpha-mangostin’s Potential as an Antimalarial Susy Tjahjani; Faizal Hermanto; Muchtaridi Muchtaridi; Diah Lia Aulifa; Fahmi Ahsanul Haq
Jurnal Kesehatan Masyarakat Vol. 20 No. 4 (2025)
Publisher : Universitas Negeri Semarang in collaboration with Ikatan Ahli Kesehatan Masyarakat Indonesia (IAKMI Tingkat Pusat) and Jejaring Nasional Pendidikan Kesehatan (JNPK)

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.15294/kemas.v20i4.19307

Abstract

Malaria drug resistance, including to development of resistance against artemisinin based treatments, poses a major challenge to elimination efforts. Alpha-mangostin, an antioxidant with in vitro antimalarial activity, is hindered by its poor solubility. This study explores the antimalarial effects of water-soluble alpha-mangostin chitosan-alginate nanoparticles (ACAN) in mice with berghei malaria. Mice were treated with various doses of ACAN, compared to alpha-mangostin in polyethylene glycol (PEG), as well as in corn oil (ACO) and chloroquine as a standard. Growth inhibition rates were assessed, revealing no inhibition in the PEG and normal control (NC) groups, while ACO was less active. The effective dose 50 (ED50) of ACAN was 264.5 mg/kg BW, containing only 15.87 mg of alpha-mangostin, suggesting that alpha-mangostin in ACAN may offer promising in vivo antimalarial activity. Further investigation is needed.
In Silico Study of Potential Anti-Cholesterol of Garlic (Allium sativum L.) Against the HMG-CoA Reductase Enzyme Vannisa Artasya; Muhamad Ali Daffa; Nisriinaa Ayu Dewanto; Sandya Amelia Febriliani; Bagus Adhinagoro; Shela Salsabila; Muchtaridi
Indonesian Journal of Chemical Science Vol. 15 No. 2 (2026): Indonesian Journal of Chemical Science
Publisher : Prodi Kimia

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.15294/ijcs.v15i2.40740

Abstract

Dyslipidemia is a major risk factor for cardiovascular diseases, characterized by elevated total cholesterol and LDL levels. Statins, as first-line therapy, have certain limitations, highlighting the need for safer alternative candidates. Garlic (Allium sativum L.) contains various bioactive compounds with potential cholesterol-lowering activity. This study aimed to evaluate the potential of garlic active compounds as inhibitors of HMG-CoA reductase using an in silico approach. The methods included Lipinski’s Rule of Five analysis, ADME-Tox prediction, pharmacophore modeling, and molecular docking using AutoDock against the HMG-CoA reductase receptor (PDB ID: 3CCW), with simvastatin as a positive control. The results showed that all tested compounds met the drug-likeness criteria. ADME-Tox prediction indicated favorable absorption and distribution profiles for most compounds, although potential mutagenicity was observed. Pharmacophore modeling and molecular docking results revealed that tryptophan exhibited the best binding affinity with a binding energy of −6.39 kcal/mol and an inhibition constant of 20.68 μM, along with amino acid interactions similar to simvastatin. Therefore, tryptophan has potential as a cholesterol-lowering drug candidate, although further studies are required to address its safety profile.
Co-Authors A. A. Putri A. Diantini - A. Khalilah A. L. Triadenda A. Mutalib - Abdul Mutalib Abdul Mutalib Abednego K. Gwiharto Abednego Kristande Abun Abun Abun Ade Rizqi Ridwan Firdaus Ade Zuhrotun Adhinagoro, Bagus Aeni, Wida Nur Ahmadi, Nurish Farisha Ajeng Diantini, Ajeng Akmal Taufiqur Rahman Al Faruq, Muhammad Ariq Alifa Dhia Shalima Aliya Nur Hasanah Alya Novia Hanifa Ami Tjiraresmi Anas Subarnas Anas Subarnas Andini, Nasywa Putri Andri Kusmayadi Andri Nugraha Nugraha Sutomo Angga Geganaputra Anggi, Joseph Fide Anggraeni, Diyani Sovia Annisa Rafashafly Anton Apriyantono Aprilio, Kevin Arief Cahyanto Arif Budiman Arif Budiman Arnees Angzora Asep Kuswandi Asep Nurrahman Yulianto ASMAN SADINO, ASMAN Athaya, Salsabila Athena Lilavya Putri Atusholihah, Annisa Ayu Nursiti Fatimah Aziz, Calista Sasikirana Finola Bagus Adhinagoro Bagus Adhinagoro Banowati, Nadya Dwi Basuki Hidayat C. Suhandi Cecep Suhandi Chindiana Khutami Christine Christine Christy, Alicia CINDY APRILLIANIE WIJAYA Cindy Aprillianie Wijaya Cleopatra D. Semesta Debian Mydea Erliputeri Desra Widdy Syafra Destia, Melsa Devani Olivia Winardi Dewi Permatasari Dewi, Humaira Praswatika Dhania Novitasari Dhania Novitasari Diah Lia Aulifa Diah Lia Aulifa Diantini, A. - Difla 'Afina Ghifari Suhendar Dilal Adlin Fadil Dini Rochdiani Dipadharma, Ratu Hanifa Fayza Djamaluddin, Muhammad Ilham Dolih Gozali E. Laelasari E. Novianti Eli Halimah, Eli Ellen N. Yunita Elsa N. Sitinjak Elvan Kamal Elvian, Elvian F. Ardiansyah Fadhilah, Ersa Fadil, Dilal Adlin Fadil, Dilal Adlin Fahmi Ahsanul Haq Fahriza Ardiansyah Faizal Hermanto Fakhirah, Maitsa Alya Fatharan, Rahma Haniyyah FATHIA NABILA AULANI Fatiya, Nadia Ulil Fernanda, Frisca Florencia, Carla Ganendra Akbar Hadiyanto Garneta Izzati Herdy Putri Gazzali, Amirah Mohd Gia A. Faradiba Gin Gin Ginanjar, Gin Gin Gofarana Wilar Gramita, Widya Siva Hadiwijaya, Nathannael Adrya Hafidh Beta Arif Putra Hanifahzin Khatami Hartono, Sugianto Ayudha Hasna Chaerunisa Herlina Herlina I Made Joni I. R. Hartanti Ichsani, Luthfia Nur Ida Ayumiati Ida Musfiroh Ida Musfiroh Ida Musfiroh -, Ida Musfiroh Ikram, NKK Imam Adi Wicaksono Iyan Sopyan Jessica Tristi Jessyca Sirait Jhoni, I Made Johanna Felicia Susanto Johnessa Cung Jutti Levita Karyadi Karyadi Karyn Elizabeth Kathlia Putri Alyanisa Keiichi Motoyama Kevin Reinard Lie Kezia Stella Carmencinta Salvi Khairul Ikram, Emmy Hainida Khairul Ikram, Nur Kusaira Kusnadi, Ivanna Fauziyah L. Pangestu Lestyawan, Samuel Levita, J. - Liawardi, Petra Pahlawanda Chrisanto Lovita Adriani Luthfi Ihsan Sulaeman Luthfi U Setyawati Luthfi U. Setyawati Luthfi Utami Setyawati Mardisanutol, Harsoning Tyas Mardisanutomo, Harsoning Tyas Marhaendra, Laurentius Ivan Ageng Martalena Ramli MEGANTARA, SANDRA Meilia Suherman Meilinda setya praceka MELISSA MELISSA Mentari Luthfika Dewi Mohamad Taufik Ismullah Monica Richelle Herdady Muhamad Ali Daffa Muhammad Ryan Radix Rahardhian Muhammad Syahid Abdillah Muhammad Yusuf Muhammad Yusuf Muhammad, Rosmaliza Mulyana - - Musfiroh, I. - Mustarichie, R. - Mutakin Mutakin N. Elly Rosilawati N. N. Auliya AS Nabila Alivia Yasmin Nabilah Muhamad Nabillah Fauziyyah NAELI FARHATY Nahariyah, St. Rohmani Nalia El-Huda Ismail Napitupulu, Gloria Nasrul Wathoni Nawadhir Fauzan Nawadhir Fauzan Nawadhir Fauzan Nazma Mumtaz Sidik Nazwa N. Mikdar Neli Neli Nia Yuniarsih Nisriinaa Ayu Dewanto Nissa Andjani Kusmawidiyanti Norisca A. Putriana Norisca Aliza Putri Norisca Aliza Putri Nurhanifah Puspitadewi Nurhidayah, Wiwit Nurjanah, Yuni Nursuhud Nursuhud Nursuhud Nurulaini, Siti Nunung NUZAHA BAQIYATUS SHOLIHAH AZIMAH Oktariani, Anisa Pebriani, Fathia Pratomo, Muhammad Fadhil Prayoga, Randy Rassi Ramdani, Aura Radiatia Sesiani Refitha N. Putri Renggana, Hesti Richa Mardianingrum Rina Fajri Nuwarda Risda R Islamiyati Risda Rahmi Islamiaty Riska Febriyanti Riska Prasetiawati Riska Prasetiawati, Riska Riyaldi, Muhammad Raihan Ronny Lesmana Rusdin, Agus S. Hidayat Salsa Sagitasa Salsabila, Salma Salsabila, Shela Salsabilla, Bunga Indra Sandya Amelia Febriliani Savira Silma Aulia Setyawati, Luthfi Utami Setyowati, Lulu Alya Shafa Nurul Fadilah Shela Salsabila Shela Salsabila Shela Salsabila Shela Salsabila Siagian, Virginia Heaven Mariboto Silvia, Nurfianti Sitti Faza Karima Slamet Budijanto Sri Adi Sumiwi Sri Aguswarini Sri Gustini Husein Stepanus Massora Sugianto, Nada Sekar Martani Suhandi, Cecep Suhendi, Cece Suryanto, Rajwa Dwifauza Susy Tjahjani Susyati Susyati Suwandi, Deden Winda Syahla Afaaf Alliyah Syahrul Hidayat T. N. Apriliya Taofik Rusdiana TIANA MILANDA TIARA SALSABILA MAJID Tina Rostinawati Udin. L.Z - Ujang Hidayat Tanuwiria Valeri Belliana Sanjaya Vannisa Artasya W. Oktavelia Wa Ode Ida Fitriah Warid Ali Qosim Wirantono, Sebastian Nathanoel Yasmiwar Susilawati Yohana Faustine Yuarsa Yudi Rosandi Yulianto, Asep Nurrahman Yunita Al-Azzahra Yustiandini, Benedicta Andrea Zahra, Citra Aulia Zelika Mega Ramadhania