A5049066801- Computational Drug Discovery Methods
- Synthesis and biological activity
- Natural product bioactivities and synthesis
- Curcumin's Biomedical Applications
- Crystallization and Solubility Studies
- X-ray Diffraction in Crystallography
- Bioactive Compounds and Antitumor Agents
- Natural Antidiabetic Agents Studies
- Microbial Natural Products and Biosynthesis
- Mosquito-borne diseases and control
- Lichen and fungal ecology
- Viral Infections and Vectors
- Synthesis and Characterization of Heterocyclic Compounds
- Cancer therapeutics and mechanisms
- Synthesis and Reactions of Organic Compounds
- Synthesis and Biological Evaluation
- Inflammatory mediators and NSAID effects
- Phytochemicals and Antioxidant Activities
- Traditional and Medicinal Uses of Annonaceae
- Bioinformatics and Genomic Networks
- Bioactive natural compounds
- Multicomponent Synthesis of Heterocycles
- Wound Healing and Treatments
- Medicinal plant effects and applications
- Peptidase Inhibition and Analysis
Universiti Malaysia Pahang Al-Sultan Abdullah
2018-2025
International Islamic University Malaysia
2022
Universitas Abdurrab
2022
National University of Malaysia
2014-2022
The use of in-silico research in drug development is growing. Aspects discovery and development, such as virtual ligand screening profiling, target lead finding, compound library creation, are simulated by computational approaches. Databases, pharmacophores, homology models, quantitative structure–activity connections, machine learning, data mining, network analysis tools, computer-based tools examples techniques. These techniques mostly applied conjunction with the production vitro to build...
Background Currently, there is no antiviral medication for dengue, a potentially fatal tropical infectious illness spread by two mosquito species, Aedes aegypti and albopictus . The RdRp protease of dengue virus potential therapeutic target. This study focused on the in silico drug discovery inhibitors. Methods To assess inhibitory activity 29 phenolic acids from Theobroma cacao L. against DENV3-NS5 RdRp, range computational methods were employed. These included docking, drug-likeness...
Targeting lipopolysaccharide (LPS)/toll-like receptor 4 signaling in mononuclear phagocytes has been explored for the treatment of inflammation and inflammation-related disorders. However, only a few key targets have translated into clinical applications. Flavonoids, class ubiquitous plant secondary metabolites, possess privileged scaffold which serves as valuable template designing pharmacologically active compounds directed against diseases with inflammatory components. This perspective...
Dengue fever is a significant public health concern throughout the world, causing an estimated 500,000 hospitalizations and 20,000 deaths each year, despite lack of effective therapies. The DENV-2 RdRp has been identified as potential target for development new dengue This research's primary objective was to discover anti-DENV inhibitor using in silico ligand- structure-based approaches. To begin, ligand-based pharmacophore model developed, 130 distinct natural products (NPs) were screened....
Abstract The anti‐inflammatory and immunosuppressive activities of plant secondary metabolites are due to their diverse mechanisms action against multifarious molecular targets such as modulation the complex immune system associated with rheumatoid arthritis (RA). This review discussed critically analyzed potent effects several phytochemicals underlying in association RA experimental studies, including preliminary clinical studies some them. A wide range phenols, flavonoids, chalcones,...
A series of ninety-seven diarylpentanoid derivatives were synthesized and evaluated for their anti-inflammatory activity through NO suppression assay using interferone gamma (IFN-γ)/lipopolysaccharide (LPS)-stimulated RAW264.7 macrophages. Twelve compounds (9, 25, 28, 43, 63, 64, 81, 83, 84, 86, 88 97) exhibited greater or similar inhibitory in comparison with curcumin (14.7 ± 0.2 µM), notably 97, which demonstrated the most significant IC50 values 4.9 0.3 µM 9.6 0.5 µM, respectively....
Usnic acid (UA) lately piqued the interest of researchers for its extraordinary biological characteristics, including anticancer activity. Here, mechanism was clarified through network pharmacology,molecular docking and molecular dynamic simulation. Sixteen proteins were selected pharmacology study as they are probable to interact with UA. Out these proteins, 13 filtered from PPI analysis based on their significance interactions (p < 0.05). KEGG pathway has also aided us in determining three...
Due to the rising increase in infectious diseases brought on by bacteria and anti-bacterial drug resistance, antibacterial therapy has become difficult. The majority of first-line antibiotics are no longer effective against numerous germs, posing a new hazard global human health 21st century. Through drug-likeness screening, 184 usnic acid derivatives were selected from an in-house database 340 compounds. pharmacokinetics (ADMET) prediction produced fifteen hit compounds, which lead molecule...
Dengue virus (DENV) is the causative agent of dengue fever, hemorrhagic disease and shock syndrome (DSS), transmitted predominantly in tropical subtropical regions by Aedes aegypti. It infects millions people causes thousands deaths each year, but there no antiviral drug against DENV. Usnic acid lately piqued interest researchers for extraordinary biological characteristics, including activity. Based on high larvicidal activities aegypti, this study aims to search usnic derivatives as novel...
Antibacterial treatment has grown difficult due to the increasing growth in bacterial infections, as well their tolerance most first-line antibiotics. This is a severe danger world's human health 21st century, necessitating further research identify drugs with improved antibacterial effects and broad-spectrum functions. study aimed discover anti-bacterial agents through molecular docking silico approach. Most responsive thirty (32) compounds on UPLC-Q-TOF/MS analysis were selected from our...
The goal of this work is to use a variety in-silico techniques identify anti-diabetic agents against DPP-IV enzyme from five main curcumin analogues. To produce the successful molecules, analogues were docked into active site enzyme. In comparison control molecule (Saxagliptin, −6.9 kcal/mol), all compounds have highest binding affinity (-7.6 −7.7 kcal/mol) for These underwent further testing studies on drug-likeness, pharmacokinetics, and acute toxicity see efficacy safety compounds. assess...
Abstract not Available Bangladesh Journal of Infectious Diseases, December 2024;11(2):230-232
Abstract The 15-lipoxygenase (15-LOX) plays a key role in various diseases associated with inflammation. A geranylated acylphloroglucinol, namely 2,4,6-trihydroxy-3-geranylacetophenone or tHGA, 1 is natural lead compound which exhibited significant LOXs inhibition. To further improve its 15-LOX inhibitory activity, xanthone moiety was incorporated into scaffold using molecular hybridization (MH). In vitro soybean inhibition showed that all synthesized hybrids, 8a-c , 9a-c 4.5 to 590 times...