A5033743939- Computational Drug Discovery Methods
- Plant Genetic and Mutation Studies
- Genetics, Bioinformatics, and Biomedical Research
- Protein Structure and Dynamics
- GABA and Rice Research
- Advanced Proteomics Techniques and Applications
- Biochemical and Structural Characterization
- Lipid Membrane Structure and Behavior
- Algal biology and biofuel production
- Mass Spectrometry Techniques and Applications
- Nanocluster Synthesis and Applications
- Immunotherapy and Immune Responses
- Monoclonal and Polyclonal Antibodies Research
- Viral Infectious Diseases and Gene Expression in Insects
- Nanoparticle-Based Drug Delivery
- Phytochemistry and Bioactivity Studies
- melanin and skin pigmentation
- Phytochemical compounds biological activities
- Gold and Silver Nanoparticles Synthesis and Applications
- Antimicrobial Peptides and Activities
- Medicinal Plant Research
- Natural product bioactivities and synthesis
- vaccines and immunoinformatics approaches
Padjadjaran University
2021-2025
Molecular docking interpretation is one of the crucial part before determining result. Docking commonly used to study biomolecular interaction, usually for protein-ligand and about molecular mechanism. Analysis interaction can help user determine strengthened results, besides free energy binding. In this protocol, analysis as well surface characteristic receptor was discussed in detail. addition, visualization obtain suitable pictures publications also included. The entire protocol will...
Transmembrane prostate androgen-induced protein 1 (TMEPAI), a type 1b transmembrane protein, is highly expressed in many types of cancer and involved signaling pathways. TMEPAI affects the TGF-β, androgen receptor, Wnt, MAPK/ERK Although interactions are known, information about their structure limited. This study performed prediction via computational approach with template-free modeling using multiple Web server refining coarse-grained molecular dynamics to improve understanding its...
The global pandemic of COVID-19 caused by SARS-CoV-2 has more than 400 million infections with 5.7 deaths worldwide, and the number validated therapies from natural products for treating coronavirus needs to be increased. Therefore, virtual screening bioactive compounds based on computational methods could an interesting strategy. Among many sources products, marine organisms, particularly microalgae cyanobacteria, can potential antiviral agents. present study investigates cyanobacteria as a...
Breast cancer is a significant global concern, with tamoxifen, the standard treatment, raising long-term safety issues due to side effects. In this study, we evaluated potential of five onoceranoid triterpenes from Lansium domesticum Corr. cv. kokosan against estrogen receptor alpha (ERα) using in silico techniques. Utilizing molecular docking, Lipinski's rule five, ADMET, and dynamics simulations, assessed potency ERα. Molecular docking indicated competitive binding energies for these...
Typhonium flagelliforme is an Indonesian herbal plant used and applied traditionally to treat cancer diseases. Gamma rays have irradiated rodent tuber mutant at six doses gray in-crease the chemical compounds of anticancer activity. The effect isolated from ro-dent plants has never been studied published yet. Our study unveiled poten-tial stigmasterol as a remarkable cytotoxic agent significant contribution NMR spectroscopy, IR, Mass spectra, QTOF MS towards isolation identification this...
Studies on the interaction between gold nanoparticles (AuNPs) and functional proteins have been useful in developing diagnostic therapeutic agents. Such studies require a realistic computational model of AuNPs for successful molecular design works. This study offers new multilayer to address inconsistency its mechanics' interpretation AuNP's plasmonic nature. We performed partial charge quantum calculation using Au13 Au55 models. The result showed that it has negative charges surface...
LL-37 is a membrane-active antimicrobial peptide (AMP) that could disrupt the integrity of bacterial membranes due to its inherent cationic and amphipathic nature. Developing shorter derivative long such as great interest, it can reduce production costs cytotoxicity. However, more detailed information about residual interaction between membrane required for further optimization. Previously, molecular dynamics simulation using mixed all-atom united-atom force fields showed penetrate bilayer...
Typhonium flagelliforme (T. flagelliforme) is an Indonesian rodent tuber plant traditionally used to treat cancer diseases. Although gamma-ray irradiation has been increase the content in chemical compounds of T. plants with anticancer activity ten times effective, specific effect isolated from mutant never reported yet. The potential cytotoxic agents were characterized via nuclear magnetic resonance spectroscopy, infrared and mass spectrometry as stigmasterol 7α-hydroxyl stigmasterol; their...
Epitope-based peptide vaccine can elicit T-cell immunity against SARS-CoV-2 to clear the infection. However, finding best epitope from whole antigen is challenging. A screening using immunoinformatics usually starts MHC-binding peptide, immunogenicity, cross-reactivity with human proteome, toxicity analysis. This pipeline classified peptides into three categories, i.e., strong-, weak-, and non-binder, without incorporating structural aspect. For this reason, molecular detail that...
Effects of isolated compound from Sonneratia caseolaris leaf: a validation traditional utilization by melanin biosynthesis and antioxidant assaysEnos Tangke Arung, Harlinda Kuspradini, Irawan Wijaya Kusuma, Tran Hai Bang, Shuntaro Yamashita, Yoshinori Katakura, Kuniyoshi Shimizu
Antioksidan merupakan senyawa yang dapat mencegah atau menghambat oksidasi molekul lain, pada makhluk hidup berperan dalam mempertahankan pertumbuhan dan metabolisme normal. Studi aktivitas antioksidan individual dari jeruk nipis telah dilakukan. Senyawa dipelajari difokuskan bergamottin, citropten asam klorogenat. Tujuan penelitian ini adalah mempelajari hubungan antara struktur dengan antioksidannya melalui perhitungan secara kimia komputasi potensial ionisasi, electrodonating power, net...