Computational Analysis of Bioactive Compounds from Black Pepper (Piper nigrum L.) as Potential Inhibitors of Human Metapneumovirus (HMPV) Replication Protein Ismi Farah Syarifah, Opik Taupiqurrohman, Farahul Jannah, Iman Nabilah Abd Rahim, Maulida Mazaya 2025 International Conference on Data Science and Its Applications Icodsa 2025, 2025 Human metapneumovirus (HMPV) is a significant respiratory pathogen responsible for acute respiratory infections (ARIs) globally, with severe impacts on infants, the elderly, and immunocompromised individuals. Despite its clinical burden, no specific antiviral therapies or vaccines have been approved to date. This study aimed to explore the antiviral potential of bioactive compounds from Piper nigrum L. (black pepper)—namely caryophyllene, chavicine, eugenol, piperidine, and piperine—targeting the HMPV phosphoprotein, a key cofactor in the viral replication complex. A structure-based computational approach was employed, comprising molecular docking using the CB-Dock2 to assess ligand–protein binding interactions and pharmacokinetic and toxicity profiling using ADMETsar 3.0. Ribavirin, a broad-spectrum antiviral agent, was used as a positive control to benchmark compound performance. Docking results identified chavicine as the most promising compound, with a binding affinity of –7.4 kcal/mol to the HMPV phosphoprotein, followed by piperine (–6.4 kcal/mol), both comparable to ribavirin. ADMET predictions indicated favorable absorption and metabolic properties, but both compounds showed potential hepatotoxicity, nephrotoxicity, and cytochrome P450 interactions, highlighting the need for cautious interpretation. In conclusion, chavicine and piperine demonstrate promising in silico antiviral activity against HMPV and merit further investigation. However, these findings are based solely on computational models, and future in vitro and in vivo studies are essential to validate their efficacy and safety for therapeutic development.
From fermentation to cancer prevention: The anticancer potential of Kombucha Opik Taupiqurrohman, Lathifah Puji Hastuti, Dina Oktavia, Belal Omar Al-Najjar, Muhammad Yusuf, Yani Suryani, Shabarni Gaffar Phytomedicine Plus, 2024 • Kombucha is a fermented tea that offers several health benefits and potential anticancer activity. • The composition of the chemical constituents of Kombucha is significantly affected by the fermentation process. • The chemical constituents of Kombucha inhibit the proliferation of cancer cells by targeting specific proteins involved in carcinogenesis. Kombucha is a fermented tea with a distinct sweet and sour taste. It is believed to offer several health benefits, including improved digestion, enhanced immune system, detoxification, and potential anticancer activity, which is thought to be linked to its unique chemical constituents formed during fermentation. This article explores how the fermentation process affects the chemical constituents of Kombucha and their potential anticancer activity. Data was obtained from the Publish or Perish application with the keywords Kombucha, fermented Kombucha, Kombucha on cancer. Then the article is analysed. A total of 97 research articles were retrieved after applying inclusion and exclusion criteria Based on the report, the composition and quantity of chemical constituents in Kombucha are significantly affected by factors such as the fermentation substrate, temperature, and duration. These variables can be optimized to generate novel compounds and enhance the yield of existing ones. The chemical constituents of Kombucha inhibit the proliferation of cancer cells by targeting specific proteins involved in carcinogenesis, such as HIF-1α, VEGF, IL-8, COX-2, as well as caspases-3, -8, and -9, PARP, Bax, Bcl-2, p53, p21, MMP-2, MMP-9 and β-actin. However, comprehending the precise mechanisms governing the interactions between distinct chemical constituents within Kombucha and cancer cells is pivotal for thoroughly grasping its anticancer properties. Kombucha contains chemical constituents that play a role in inhibiting cancer cells. Some of these chemical compounds are glucuronic acid, gluconic acid, d -saccharic acid 1,4-lactone (DSL), acetic acid, ascorbic acid, succinic acid, dimethyl 2-(2‑hydroxy-2-methoxypropylidine) malonate and vitexin with protein carcinogenic protein targets HIF-1α, VEGF, IL-8, COX-2, as well as caspases-3, -8, and -9, PARP, Bax, Bcl-2, p53, p21, MMP-2, MMP-9 and β-actin
Development of Ebola Vaccine Candidate by in Silico from Glikoprotein (GP) Gene of Ebola Zaire Virus Yani Suryani, Opik Taupiqurrohman, Sri Aryanti, Moh. Nurul Subkhi, Epa Paujiah Journal of Physics Conference Series, 2018 Immunoinformatics is the one of bioinformatics divisions. The focus of this division is to design compounds of immune response activists or candidate vaccine in silico or computation. One type of immune response activator compound is a peptide. Peptides are small amounts of amino acid residues. The amount of amino acid residues that can activate the immune response ranges from 9-15 amino acids. Good candidate vaccine quality is shown affinity or strong bond between peptide and MHC (Major Histocompatibility Complex) is indicated by the value of energy of molecule-blocking process through low software. This research is conducted in Data and Process Laboratory of Biology Department, Faculty of Science and Technology, States of Islamic University Sunan Gunung Djati Bandung, in December 2016 until February 2017. The study amis to get candidate vaccine ebola peptide form 9 (nine) amino acid residues. The tool used in this research is the software which made based on the working principle of immune response. The software is SDS Workbench, IEDB-AR, Emboss, and CABSdock. The material used in this research is the sequence information of ebola virus glycoprotein. The results show that the peptides with FLYDRLAST (Fenilanalnin, Leusin, Tyrosine, Aspartic acid, Arginine, Leusin, Alanine, Serin Treonin) are potential candidate for the ebola peptide vaccine because of their high affinity values with MHC I, indicated by molecular-binding energy which is very low ie -1870.69 Kcal / mol.
Insilico docking studies of daidzeion compounds as selective estrogen receptor modulator (SERMS) breast cancer Yani Suryani, Opik Taupiqurrohman, Ai Rikani, Epa Paujiah Matec Web of Conferences, 2018 The aims of this study to analyze the potential of daidzein compounds as selective estrogen receptor modulators (SERMs) compared with 17-β estradiol. SERMs is a compound that can be used as a anticancer of breast cancer. The process of analysis is done computation, that is molecular docking. The research was conducted at Data Processing Laboratory of Department of Biology Faculty of Science and Technology, State Islamic University of Sunan Gunung Djati Bandung in December 2017 until February 2018. The result of analysis showed that daidzein compounds have excellent potential as SERMs. This is indicated by the very low energy value of binding affinity of Deidzein (-9.4 kcal / mol) compared to17-β estradiol (-8.9 kcal / mol). The smallest of energy binding affinity value indicates a very high binding ability.
