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Journal : Science Midwifery

Molecular docking test on plants fruit pomegranate red (Punica granatum L.) as disease inhibitor agent heart (cardiovascular) Mumtaz, Raydina; Idami, Zahratul
Science Midwifery Vol 13 No 3 (2025): August: Health Sciences and related fields
Publisher : Institute of Computer Science (IOCS)

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.35335/midwifery.v13i3.2055

Abstract

Work fatigue is one of the occupational health and safety problems. This study was to evaluate the potential of active compounds from pomegranate plants (Punica granatum L.) as heart disease inhibitor agents through a Molecular docking approach. The method used involved 3D structural analysis of four active compounds – Quercetin, Caffeic acid, Ellagic acid, and Phenol – in this plant which were downloaded from PubChem and processed using Swiss Target Prediction, Super Prediction, PyMol, Pyrx software. The interaction between compounds and biological targets in this case Clopidogrel, was studied to determine binding energy, binding affinity and stability. The results showed the Ellagic acid and Quercetin had significant interaction with the lowest binding energy of -7.8 kcal/mol and -8.7 kcal/mol and the lowest RMSD value of 0 (Å) so that this can be said to have good interaction stability with the protein target. The 3D molecular structure of these two compounds also shows the presence of hydrogen bonds and effective interactions with amino acids as well as low toxicity and favorable affinity energy. Based on these results, Ellagic acid and Quercetin were identified as potential candidates in the development of drugs to treat heart disease (cardiovascular). This study is expected to review the potential of active compounds in pomegranates through the insilico method, which can support the development of natural alternatives, in accordance with herbal-based prevention efforts that are increasingly in demand by the community.
Molecular Docking in red spinach plants (Amaranthus tricolor L.) as an inhibitory agent for genetic anemia Fattara, Fajar Putra; Idami, Zahratul; Silalahi, Ali Affan
Science Midwifery Vol 12 No 3 (2024): August: Health Sciences and related fields
Publisher : Institute of Computer Science (IOCS)

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.35335/midwifery.v12i3.1660

Abstract

This study aims to evaluate the potential of active compounds from the Red Spinach plant (Amaranthus tricolor L.) as an inhibitor agent for the genetic disease anemia through a molecular docking approach. The method used involved analyzing the 3D structures of four active compounds Phenol, Lutein, Quercetin, and Zeaxanthin in these plants, which were downloaded from PubChem and processed using the Swiss software Target Prediction, Super Prediction, PyMol, and PyRx. The interaction between the compound and the biological target, in this case, Erythropoietin, is evaluated to determine binding energy, binding affinity, and stability. The results showed that Phenol and Quercetin had a significant interaction with the lowest binding energy of -4.8 kcal/mol and -8.1 kcal/mol respectively, as well as the lowest RMSD value (0 Å), indicating good interaction stability with the protein target. The 3D molecular structure of these two compounds also indicates the presence of hydrogen bonds and effective interactions with amino acids, as well as low toxicity and favorable affinity energies. Based on these results, Phenol and Quercetin were identified as potential candidates in the development of drugs to treat anemia genetic diseases, thanks to their favorable interaction properties and molecular structural characteristics. This research underlines the importance of the molecular docking approach in identifying bioactive compounds that can be further developed as therapies for the genetic disease anemia.
Co-Authors A. Rani, Faisal Abdul Wahab Abdi, Abdul Wahab Abidin Nurdin Aisyah Hutasuhut, Melfa Alfi Rahman Ali Afwanudin Ali Akbar Alkaf, Muhammad Amalia Mukhtar Ashari, Maya Asri Gani Astuti, Astri Widia Azzahra, Fathia Azzahrawi Azzahrawi Balqish, Annisa Br Sitorus, Julreda Banu Br Tarigan, Rindi Atika Cut Khairunnisak Dakiani diana, Rahma Doly, Raja Dur , Sajaratud Dwi Pratiwi, Anggrainy Eddy Purnama Ellianti, Ellianti Erdiwansyah Erdiwansyah Fanisah Labibah Fatiani Manik Fattara, Fajar Putra Febrian, Fadly Ferdy Saputra Fita Nelyza Hadi Iskandar Hafsa, Sri Sholeha Hara, Nina Tiya Harahap, Atika Rahmah Harnita Harnita Hasra, Barratun Nisa Helmi Helmi Husna, Nina Hayatul Husnarika Febriani, Husnarika Husni Djalil Husni Husni Hutasuhut, Melfa Aisyah Ichsan Maulana Ida Muliawati Idham Idham Ihdi Karim Makinara Ihyannisak Zain Israr Hirdayadi Kasmawati Kasmawati Keumala, Meta Khaira MS, Nazlil Kurniasy, Dessy Kusumapradja, Rokiah Lestari, Revi Lubis, Habib Jailani M Ikhsan M. Hardiansyah M. Idris M. Irham M. Zaki Mahfud Mahfud Mahidin Mahidin Mahriza, Rita Manalu, Kartika Manulu, Kartika Mariana Mariana Masturah, Siti Ghaisani Maulidian, Muhammad Okta Ridha Meutia, Cut Intan Muazzin Muazzin muhammad rizky, muhammad Muhammad Tirta Rizky Mukhlis Mukhlis Mukhlis Mukhlis Mumtaz, Raydina Muntiza, Rizka Mursyid Djawas Muslim Zainuddin N. Nazaruddin Nadila, Evi Navisa A, Alya Nova Fahradina Novianti, Mutiara Nugroho, Muhammad Agung Nurisa, Vina Nurul Fadhilah Pocut Navieza Pratama, Yuda Rizky Puspita, Siti Neni Qudwatin Nisak M. Isa Rahmadina, Rahmadina Rahmadsyah, Rangkuti Rahmah Johar Ramadani, Fitria Ramayati, Ike Rangkuti, Ana Rahmawati Rangkuti, Rahmadsyah Rangkuti, Rahmatsyah Raza, Mohd Hamid Rifa'ah, Sirriyatur Riski Afrial Ritonga, Desi Rohaizati, Ulya Rosifa, Gita Dewi Rossya, Nadila Rizki Rusdianda Rusdianda Saifani, Meutia Sajaratud Dur, Sajaratud Salsabila, Nada Shafrida Wati, Shafrida Shafridawati Shella Namira Wardia Shinta Seftyana Silalahi, Ali Affan Simbolon, Wira Hariati Siregar, Elsa Manora Suhaimi Suhaimi Suhery, Dedy Syahputra, Akbar Syahreza, Daffa Rizki Syahrizal Abbas Tambunan, Efrida Pima Sari tiara dewi Utami, Mutiara Alya Wahidah Wahidah Wahidah Wandini, Dwi Febiyanti Yanis Rinaldi Yunita Yunita Yusrizal Hasbi Yusvita, Diana Zaiyana Putri, Zaiyana Zakaria Zakaria Zuhra, Arini Zulyani Mahmud