A5009965452- Computational Drug Discovery Methods
- Insect and Pesticide Research
- Insect Pest Control Strategies
- Receptor Mechanisms and Signaling
- Synthesis and biological activity
- Pesticide and Herbicide Environmental Studies
- Pesticide Residue Analysis and Safety
- Insect-Plant Interactions and Control
- Insect Resistance and Genetics
- Mast cells and histamine
- Cholinesterase and Neurodegenerative Diseases
- Pharmaceutical studies and practices
- Synthesis and Reactions of Organic Compounds
- Pesticide Exposure and Toxicity
- Synthesis and Biological Evaluation
- Phenothiazines and Benzothiazines Synthesis and Activities
- Analytical Chemistry and Chromatography
- Chemical Synthesis and Analysis
- Free Radicals and Antioxidants
- Lipid Membrane Structure and Behavior
- Photosynthetic Processes and Mechanisms
- Synthesis and Characterization of Heterocyclic Compounds
- Insect and Arachnid Ecology and Behavior
- Animal testing and alternatives
- Pharmacogenetics and Drug Metabolism
Romanian Academy
2014-2023
Luminit (United States)
2021
In-Q-Tel
2017
DrugCentral monitors new drug approvals and standardizes information. The current update contains 285 drugs (131 for human use). New additions include: (i) the integration of veterinary (154 animal use only), (ii) addition 66 documented off-label uses iii) identification adverse events from pharmacovigilance data pediatric geriatric patients. Additional enhancements include chemical substructure searching using SMILES 'Target Cards' based on UniProt accession codes. Statistics interests...
The design of chemical libraries, an early step in agrochemical discovery programs, is frequently addressed by means qualitative physicochemical and/or topological rule-based methods. aim this study to develop quantitative estimates herbicide- (QEH), insecticide- (QEI), fungicide- (QEF), and, finally, pesticide-likeness (QEP). In the assessment these definitions, we relied on concept desirability functions.We found a simple function, shared three classes pesticides, parameterized...
The rapid increase of industrial activities leads to serious environmental pollution, especially, in aqueous systems and particularly with heavy metals. Cadmium, one the most poisonous elements, is rapidly accumulated human body, therefore, efficient removal cadmium ions from wastewater an urgent need. Coordination networks (CNs) its subdivision metal-organic frameworks (MOFs), are structured porous composites which present various special properties. In this work two CNs were used as...
The inhibition effect of N,N′-phosphonomethylglycine (PMG) and vinyl phosphonic acid (VPA) on the 3% NaCl acidic solution corrosion carbon steel iron was studied at different immersion times by potentiodynamic polarization, electrochemical impedance spectroscopy, attenuated total reflectance Fourier transform infrared (ATR-FTIR) computational methods. It is found from polarization studies that PMG VPA behave as mixed-type inhibitors in NaCl. Values charge transfer resistance (Rct) double...
Vector-borne infectious diseases are responsible for the deaths of over 700,000 people annually, than 400,000 them resulting from malaria. The mosquito Anopheles gambiae is one dominant vector species human malaria transmission. A significant issue conventional insecticides which target arthropod borne their induced resistance. To overcome this inconvenience, with new modes action required. One most promising targets development potential as evidenced by current studies D1-like dopamine...
Abstract The human muscarinic M3 receptor (hM3) and its interactions with selective agonists antagonists were investigated by means of combined homology docking approach. Also, two pharmacophoric models for the hM3 agonist antagonist binding sites proposed. three‐dimensional (3D) structure was modeled based on high‐resolution X‐ray bovine rhodopsin from Protein Data Bank (PDB). To validate reliability model obtained, main chain torsion angles phi (Ψ) psi (Φ) examined in a Ramachandran plot,...
Neutrophil elastase, a serine proteinase from the chymotrypsin family, has been object of comprehensive experimental and theoretical studies to develop efficient human neutrophil elastase inhibitors. The protease linked pathology variety inflammatory diseases, making it an attractive target for development anti-inflammatory compounds. Keywords: Conformational analysis, Benzoxazinone derivative, Biologically active conformation, Human inhibitor, Molecular docking, proteinase, compounds,...
ABSTRACT Physicians have the freedom to prescribe medicines outside list of approved indications, treat mild life-threatening clinical conditions and diseases, particularly when conventional treatments fail or are lacking. Off-label drug usage is more frequently observed in specific populations not often represented trials, e.g., pediatric, geriatric, pregnant patients. Despite conflicting reports on patient safety, exploring alternative treatment options medical practice promotes innovation...
Abstract Neonicotinoids are known to have high insecticidal potency, low mammalian toxicity and relatively tough activity for the development of resistance against aphids. A series guadipyr insecticides, active Myzus persicae was engaged in silico studies, based on Multiple Linear Regression (MLR), Partial Least Squares regression (PLS), Artificial Neural Networks (ANN), Support Vector Machine (SVM) Pharmacophore modeling. Robust predictive models were built using correlations between...
: Aphis craccivora is an aphid which damages many species of plants and also a vector for numerous plant viruses. Since neonicotinoids are well-known class effective insecticides with less toxicity against mammals other vertebrates, small dataset compounds retrieved from the literature based on similarity to highly active was used. Thus, homology modeling involved in building 3D structure acetylcholine receptor subunit alpha-L1 craccivora. The model virtual screening experiments using FRED...
Abstract Neonicotinoids are known as effective pesticides against various insect species. They can harm useful insects including honeybees, with a relatively low threat to nontarget organisms and the environment. This paper presents combined methods explore insecticidal activity of neonicotinoids diverse scaffolds, active Aphis craccivora . Pharmacophore, molecular docking into site nicotinic acetylcholine receptor homology model, linear non‐linear regression approaches were used find new...
In this study the fungicidal activity, expressed as relative inhibition rate, was correlated with trifluoromethyl-1,2,4-triazole derivative descriptors by Partial Least Squares (PLS) method. For a data set containing 18 structures, previously modeled RM1 semiempirical quantum chemical method, various electronic and 0D, 1D, 2D 3D were calculated. The test includes five out of eighteen Mannich bases trifluoromethyl-1,2,4-triazoles. resultant two-components PLS model had acceptable statistical...
Dibenzoylhydrazine derivatives are used as insect growth regulators that act through the induction of a lethal larval molting process in insects belong to species Lepidoptera and Coleoptera. This paper presents linear regression models ecdysone agonistic activity dibenzoylhydrazine insecticides measured silkworm Bombyx Mori lepidopteran cell lines. These structures were modeled PM7 semiempirical quantum chemical method using MOPAC 2016 software. Several structural descriptors derived from...
Mortality LD50 values of a series 37 pyrethroidal esters have been previously measured against susceptible strain housefly (Musca domestica). Structural features these compounds were related to the by multiple linear regression (MLR) see their influence on mortality. Pyrethroidal structures first built Marwin Sketch (Marwin 6.0, 2013, ChemAxon, http://www.chemaxon.com) software and than conformational analysis was perfomed OMEGA (Omega v.2.4.6 (OpenEye Scientific Software, Santa Fe, NM.,...