A5084789464- Bone health and osteoporosis research
- Chemical Reaction Mechanisms
- Computational Drug Discovery Methods
- Phase Equilibria and Thermodynamics
- Bone Metabolism and Diseases
- Photosynthetic Processes and Mechanisms
- DNA and Nucleic Acid Chemistry
- Advanced biosensing and bioanalysis techniques
- Machine Learning in Bioinformatics
- Echinoderm biology and ecology
- Bioinformatics and Genomic Networks
- Food Industry and Aquatic Biology
- Gene expression and cancer classification
- Atherosclerosis and Cardiovascular Diseases
- Coccidia and coccidiosis research
- Diabetes and associated disorders
- Synthesis and Properties of Aromatic Compounds
- Bioactive Compounds and Antitumor Agents
- Venomous Animal Envenomation and Studies
- Spectroscopy and Quantum Chemical Studies
- Click Chemistry and Applications
- Adipokines, Inflammation, and Metabolic Diseases
- Various Chemistry Research Topics
- Advanced Thermodynamics and Statistical Mechanics
- Reproductive tract infections research
Biotechnology Research Center
2011-2024
Bushehr University of Medical Sciences
2011-2024
Lund University
2011-2015
Shiraz University
2008-2010
Persian Gulf University
2004-2005
Certain meroterpenoids isolated from brown alga of the genus Sargassum are known to be antioxidant agents. Herein, density functional theory has been performed analyze preferred mechanism two reactive compounds derived genus, that is, Sargahydroquinoic acid and Sargachromanol some their derivatives. Their global reactivity descriptors have calculated reveal as an antioxidant. Molecule 1 is most according descriptors. The results molecule comparable Trolox, suggesting similar activity....
We have calculated the reorganization energy for intramolecular electron transfer between reduced type 1 copper site and peroxy intermediate of trinuclear cluster in multicopper oxidase CueO. The calculations are performed at combined quantum mechanics molecular (QM/MM) level, based on dynamics simulations with tailored potentials two sites. obtain a 91–133 kJ/mol, depending theoretical treatment. Cu sites contribute by 12 22 kJ/mol to this energy, whereas solvent contribution is 34 kJ/mol....
Chronic infection with cytomegalovirus (CMV), Chlamydia pneumoniae, herpes simplex virus 1 (HSV-1), and Helicobacter pylori may contribute to essential hypertension. However, the evidence now available does not clarify whether aggregate number of pathogens (pathogen burden) be associated Sera from 1,754 men women aged ≥25 years were analyzed for immunoglobulin G antibodies C. HSV-1, H. pylori, CMV using enzyme-linked immunosorbent assay. The seropositives studied viral bacterial agents was...
We have used combined quantum mechanical and molecular free-energy perturbation methods in combination with explicit solvent simulations to study the reaction mechanism of multicopper oxidases, particular, regeneration reduced state from native intermediate. For 52 putative states trinuclear copper cluster, differing oxidation ions protonation water- O2-derived ligands, we studied redox potentials, acidity constants, isomerization reactions, as well O2 binding reactions. Thereby, can propose...
Sea cucumber has antiviral activities against various viruses including herpes simplex virus type 1 (HSV-1). The purpose of the current study was to determine chemical profile and inhibitory effects tegument ethanolic extract Holothuria parva on HSV-1 infection elucidate mechanism action this marine invertebrate. Cytotoxic activity Vero cell line determined using methyl thiazolyl tetrazolium (MTT) method. different components in H. were by GC-MS analysis. To assess extract, MTT 50% tissue...
All-trans retinoic acid (ATRA) has promising activity against breast cancer. However, the exact mechanisms of ATRA's anticancer effects remain complex and not fully understood. In this study, a network pharmacology molecular docking approach was applied to identify key target genes related anti-breast cancer activity. Gene/disease enrichment analysis for predicted ATRA targets performed using Database Annotation, Visualization Integrated Discovery (DAVID), Comparative Toxicogenomics (CTD),...
Natural compounds from marine organisms have been rarely studied for their acetylcholinesterase inhibitory activities. The aim of this study was to isolate novel with antiAChE activity the venom upside-down jellyfish Cassiopea andromeda Forskål, 1775. fractionated on gel filtration chromatography were identified by analyzing gas chromatography–mass spectroscopy data. structure isolated compound that showed most potent in a docking elucidated different spectral data, including 1H NMR and 13C...
Although SARS-CoV-2 entry to cells strictly depends on angiotensin-converting enzyme 2 (ACE2), the virus also needs transmembrane serine protease (TMPRSS2) for its spike protein priming. It has been shown that entrance of through ACE2 can be blocked by cellular TMPRSS2 blockers. The main aim this study was find potential inhibitor(s) virtual screening against a homology model using library marine natural products (MNPs). modeling technique generating three-dimensional structure applied....
Alzheimer's disease (AD) is the most common form of dementia which affects elderly population throughout world. The inhibition acetylcholinesterase (AChE) has appeared as one promising strategies for AD treatment. In this study, density functional theory and molecular docking studies have been carried out on seven halogenated sesquiterpenes derived from Persian Gulf sea hare, Aplysia dactylomela, to reveal their electronic, structural chemical properties. Moreover, influences these...
In the present study, interactions of three different lithium species Li + , Li3 and CH3Li with several sites most stable tautomers DNA nucleo-bases are presented. This investigation is based on results thermochemical properties, Quantum Theory Atoms in Molecules (QTAIM) Natural Bond Orbital (NBO) analysis, obtained at B3LYP/6-311++G(d,p) level theory. The calculated showed that guanine cytosine have more tendencies for interaction all above species. Also, it was shown each tautomer same...
Dactylyne is an acetylenic dibromochloro ether from the Persian Gulf sea hare, Aplysia dactylomela. As a result of its unique structure and nontoxic nature; it has been known as promising pharmacological substance marine origin. A theoretical study dactylyne stereoisomers, initiated in hope understanding more details action, reported here. In present research, for first time, density functional theory (DFT) calculation performed on stereoisomers to determine most stable configurations gas...