A5018958539- Computational Drug Discovery Methods
- HIV Research and Treatment
- Cancer-related Molecular Pathways
- HIV/AIDS drug development and treatment
- Protein Degradation and Inhibitors
- Histone Deacetylase Inhibitors Research
- Cancer, Hypoxia, and Metabolism
- Click Chemistry and Applications
- Cholinesterase and Neurodegenerative Diseases
- RNA modifications and cancer
- Pneumocystis jirovecii pneumonia detection and treatment
- Cancer-related gene regulation
- Extracellular vesicles in disease
- RNA Interference and Gene Delivery
- Metabolomics and Mass Spectrometry Studies
- Cancer, Lipids, and Metabolism
- Synthesis and biological activity
- MicroRNA in disease regulation
- Protein Structure and Dynamics
- HER2/EGFR in Cancer Research
- Proteins in Food Systems
- SARS-CoV-2 and COVID-19 Research
- Cancer therapeutics and mechanisms
- Pharmacological Effects of Natural Compounds
- melanin and skin pigmentation
Isfahan University of Medical Sciences
2014-2024
Translational Research Informatics Center (Japan)
2024
University of Isfahan
2020-2023
We describe herein the development and experimental validation of a computational protocol for optimizing series 3-hydroxy-pyran-4-one derivatives as HIV integrase inhibitors (HIV INIs). Starting from previously developed micromolar IN), we performed an in-depth investigation based on in silico structure-based combinatorial library designing approach. This method allowed us to combine design side chain hopping with Quantum Polarized Ligand Docking (QPLD) studies Molecular Dynamics (MD)...
Insight into the mechanism of action oleuropein aglycone as a potent anti-amyloidogenic agent.
Since the emergence of SARS-CoV-2, many genetic variations within its genome have been identified, but only a few mutations found in nonstructural proteins (NSPs). Among this class viral proteins, NSP3 is multidomain protein with 16 different domains, and largest domain known as macrodomain or Mac1 domain. In study, we present virtual screening campaign which computationally evaluated NCI anticancer library against domain, using Molegro Virtual Docker. The top hits best MolDock Re-Rank...
Histone deacetylases (HDACs) are a class of epigenetic modulators overexpressed in numerous types cancers. Consequently, HDAC inhibitors (HDACIs) have emerged as promising antineoplastic agents. Unfortunately, the most developed HDACIs suffer from poor selectivity towards specific isoform, limiting their clinical applicability. Among isoforms, HDAC1 represents crucial target for designing selective HDACIs, being aberrantly expressed several malignancies. Accordingly, development predictive...
Despite the progress in discovery of antiretroviral compounds for treating HIV-1 infection by targeting HIV integrase (IN), a promising and well-known drug target against HIV-1, there is growing need to increase armamentarium HIV, avoiding resistance issue.To develop novel IN inhibitors, series 3-hydroxy-pyrane-4-one (HP) 3- hydroxy-pyridine-4-one (HPO) derivatives have been rationally designed synthesized.To provide significant characterization compounds, in-depth computational analysis was...
Acyl-CoA synthetase (ACS) enzymes play an important role in the activation of fatty acids. While many studies have found correlations between expression levels ACS with progression, growth, and survival cancer cells, their patterns colon adenocarcinoma are still greatly unknown demand further investigation.The data samples were downloaded from Cancer Genome Atlas (TCGA) database. Normalization differential analysis performed to identify differentially expressed genes (DEGs). Gene set...
In this study, we applied a computer-based protocol to identify novel antioxidant agents that can reduce oxidative stress (OxS), which is one of the main hallmarks several disorders, including cancer, cardiovascular disease, and neurodegenerative disorders. Accordingly, identification safe agents, particularly natural products, could represent valuable strategy prevent slow down cellular damage caused by OxS. Employing two chemical libraries were properly prepared enclosing both products...
Cancer is the leading cause of death in today's world, therefore efforts to achieve anticancer drugs with higher potency and fewer side effects have always been conducted by researchers field pharmaceutical chemistry.Monastrol, a cytotoxic small molecule, from dihydropyrimidinone scaffold, an inhibitor kinesin-5 protein. So, identify more derivatives this molecule interest.Some monastrol's analogs as Eg5 inhibitors different substitution patterns were analyzed, synthesized, their evaluated...
Precise structures of macromolecules are important for structure-based drug design. Due to the limited resolution some obtained from X-ray diffraction crystallography, differentiation between NH and O atoms can be difficult. Sometimes a number amino acids missing protein structure. In this research, we intend introduce small database that have prepared providing corrected 3D structure files proteins frequently used in design protocols.3454 soluble belonging cancer signaling pathways were...
In this paper, we present the development of a computer-based repurposing approach to identify FDA-approved drugs that are potentially able interfere with irisin dimerization. It has been established altered levels dimers pure hallmark lipodystrophy (LD) syndromes. Accordingly, identification compounds capable slowing down or precluding dimers’ formation could represent valuable therapeutic strategy in LD. Combining several computational techniques, identified five satisfactory scores...
Hypoxia-inducible factors (HIFs) are transcription that get activated and stabilized in the heterodimerized form under hypoxic conditions. many studies have reported importance of HIF-1α HIF-2α activity biological pathways cancer cells. However, HIF-3α a variety cancers remains unknown.The expression profile 13 different types samples from Cancer Genome Atlas (TCGA) database were subjected to normalization, differential gene analysis was performed using computational algorithms by R...
Background and purpose: The seventh most common type of cancer with increasing diagnosis rates around the world is head neck squamous cell carcinoma (HNSCC). Specificity proteins (SPs) have been known for their role in regulation cellular division, growth, apoptotic pathways various cancers. In this work, we analyzed expression levels SPs HNSCC to assess diagnostic prognostic biomarker potential. Experimental approach: Differential gene correlation analysis methods were used determine top...
<title>Abstract</title> The gp120 receptor, a surface receptor of the HIV virus, is one key targets for designing drugs that inhibit viral entry into host cells. This study aims to design powerful drug-amino acid hybrids by utilizing existing inhibitors available on market and natural ligand this molecule lymphocytes, CD4. Using docking molecular dynamics simulations, best candidates future studies are proposed. In study, were designed identifying amino acids involved in binding its body....
Aim: In this study, novel hybrid structures of pyrimido-indole-oxadiazole were developed as MDM2 inhibitors for restoring the regular function p53. Materials & methods: A multistep chemical pathway was used to synthesize derivatives. Nutlin-3a a standard lead in molecular docking and dynamics simulations. Finally, cytotoxicity evaluated against MCF-7 cancer cells versus Doxorubicin. Results: The most promising candidate 12c, which had an NO2 group para position oxadiazole ring (IC50: 1.1...
Background: Hypoxia-inducible factors (HIFs) are transcription that get activated and stabilized in the heterodimerized form under hypoxic conditions. The three members of HIF alpha share high structural similarity but have tissue-specific expression patterns. A majority studies reported importance HIF1A HIF2A activity survival, proliferation, metastatic potential, metabolic regulation cancer cells. However, pattern HIF3A a variety cancers remains unknown. Method materials: profile 13...
The main regulatory factors during the adaptation of cancer cells to hypoxic stress are hypoxia-inducible (HIFs), which being increasingly recognized as an interesting and challenging target for design new chemotherapeutic molecules. HIF2A was found have large internal hydrophilic cavity within its PAS-B domain, unique this sub-unit is suggested be a possible ligand-binding site. Regulation by cellular molecules still greatly unknown. In This paper we employed in-silico techniques, such...