A5053090883- Drug Transport and Resistance Mechanisms
- Effects and risks of endocrine disrupting chemicals
- HIV/AIDS drug development and treatment
- Pharmacological Effects and Toxicity Studies
- Computational Drug Discovery Methods
- Microplastics and Plastic Pollution
- Chemistry and Chemical Engineering
- Photochemistry and Electron Transfer Studies
- Toxic Organic Pollutants Impact
- Synthesis and Biological Evaluation
- Antibiotics Pharmacokinetics and Efficacy
- Statistical and Computational Modeling
- RNA Interference and Gene Delivery
- Molecular Spectroscopy and Structure
- Protein Interaction Studies and Fluorescence Analysis
- Pharmaceutical studies and practices
- History and advancements in chemistry
- Lipid Membrane Structure and Behavior
- Analytical Chemistry and Chromatography
- Pluripotent Stem Cells Research
- Structural and Chemical Analysis of Organic and Inorganic Compounds
- Free Radicals and Antioxidants
- Chemical Safety and Risk Management
- Mechanical Circulatory Support Devices
- Signaling Pathways in Disease
National Institute of Chemistry
2019-2025
Jožef Stefan International Postgraduate School
2019-2022
University of Atlántico
2008-2010
Bisphenol A alternatives are manufactured as potentially less harmful substitutes of bisphenol (BPA) that offer similar functionality. These already in the market, entering environment and thus raising ecological concerns. However, it can be expected levels BPA will dominate future, they limited information on their environmental safety. The EU PARC project highlights priority chemicals consolidates alternatives, with a focus relevance identification research gaps. review highlighted aspects...
The ABCB1 transporter also known as P-glycoprotein (P-gp) is a transmembrane protein belonging to the ATP binding cassette super-family of transporters; it xenobiotic efflux pump that limits intracellular drug accumulation by pumping compounds out cells. P-gp contributes decrease toxicity and possesses broad substrate specificity. It involved in failure numerous anticancer antiviral chemotherapies due multidrug resistance (MDR) phenomenon, where removes chemotherapeutics targeted...
P-glycoprotein (Pgp) is a member of the ATP-binding cassette family transporters that confers multidrug resistance to cancer cells and actively involved in pharmacokinetics toxicokinetics big variety drugs. Extensive studies have provided insights into binding many compounds, but precise mechanism translocation across membrane remains unknown; this context, major challenge has been understand basis for its polyspecificity. In study, molecular dynamics (MD) simulations human P-gp (hP-gp) an...
P-Glycoprotein (P-gp) is a transmembrane protein belonging to the ATP binding cassette superfamily of transporters, and it xenobiotic efflux pump that limits intracellular drug accumulation by pumping compounds out cells. P-gp contributes reduction in toxicity, has broad substrate specificity. It involved failure many cancer antiviral chemotherapies due phenomenon multidrug resistance (MDR), which membrane transporter removes chemotherapeutic drugs from target Understanding details...
The in silico assessment of chemical toxicity is crucial for regulatory frameworks like REACH, which support the use QSAR models and read-across techniques to predict properties compounds. This study addresses challenge evaluating bisphenol A (BPA) alternatives, specific predictive are often lacking. Utilizing VEGA software, we examined three ecotoxicological endpoints: Daphnia magna (Daphnia Acute (EC50) Toxicity model (IRFMN)), Pimephales promelas (Fathead Minnow LC50 96 h (EPA)), Oryzias...
In a century where toxicology and chemical risk assessment are embracing alternative methods to animal testing, there is an opportunity understand the causal factors of neurodevelopmental disorders such as learning memory disabilities in children, foundation predict adverse effects. New testing paradigms, along with advances probabilistic modelling, can help formulation mechanistically-driven hypotheses on how exposure environmental chemicals could potentially lead developmental...
P-glycoprotein (P-gp) is a transmembrane protein that actively transports wide variety of chemically diverse compounds out the cell. It highly associated with ADMET (absorption, distribution, metabolism, excretion and toxicity) properties drugs/drug candidates contributes to decreasing toxicity by eliminating from cells, thereby preventing intracellular accumulation. Therefore, in drug discovery toxicological assessment process it advisable pay attention whether compound under development...
Bisphenol A (BPA), a compound widely used in industrial applications, has raised concerns due to its environmental impact. As key component the manufacture of polycarbonate plastics and epoxy resins many consumer products, about potential harm human health environment are unavoidable. This study seeks address these by evaluating range BPA alternatives, focusing on their ecotoxicological properties. The research examines 76 bisphenols, including derivatives, using variety silico models,...
Human aromatase, also called CYP19A1, plays a major role in the conversion of androgens into estrogens. Inhibition aromatase is an important target for estrogen receptor (ER)-responsive breast cancer therapy. Use azole compounds as inhibitors widespread despite their low selectivity. A toxicological evaluation commonly used azole-based drugs and agrochemicals with respect to CYP19A1 currently requested by European Union- Registration, Evaluation, Authorization Restriction Chemicals...
Innovative tools suitable for chemical risk assessment are being developed in numerous domains, such as non-target analysis, omics, and computational approaches. These methods will also be critical components an efficient early warning system (EWS) the identification of potentially hazardous chemicals. Much knowledge is missing current use chemicals thus methodologies complemented with fast screening techniques critical. This paper reviews tools, emphasizing those that accessible new...
Abstract The calculations for a water‐acetonitrile‐substituted phenols system and the comparison with experimental parameters will be given. Here we study change in nature of interactions into donor acceptor electron substituents on phenolic ring, structures, relative energies harmonic frequencies. conformers showed significant difference OH CN band shift depending type hydrogen bond formed position substituent ring. cyclical bonds between water‐acetonitrile substituted phenol are important...
마약인 모르핀, 헤로인, 코데인, 펜타조신 그리고, 버프레노파인에 대하여 범밀도함수이론에 근거하여 계산 연구를 수행하였다. 약물특이 분자단과 치환기의 기하학적 파라미터는 B3LYP/6-31+G(d) 레벨로 계산하였고, 전자의 구조는B3LYP/6-311++G(d,p) 같은 혼성 범함수를 사용하여 계산하였다. 원자의 전하분포는 Mulliken 개체 수 분석에 의하여 구하였다. 보고된 생물학적 활성, 계산된 분배 계수, 전자 및 분석을 토대로 펜타조신과 버프레노파인을 새로 제시된 유사화합물에 대한 모델화합물로 선택하였으며, 이들 연구한 뒤, 모델화합물과 비교하였다. 본 연구 결과는 분자단의 구조와 구조가 다른 존재 하에서도 변함없이 유지된다는 것을 보여주었다. 유사화합물들도 모델 분자의 특성을 갖고 있기 때문에, 활성을 나타낼 것 같다. Computational studies were carried out on the opiates morphine, heroin, codeine,...
La glicoproteína P (P-gp) es una proteína transmembrana que pertenece a la superfamilia de transportadores del cassette unión ATP, y bomba eflujo xenobiótico limita acumulación intracelular fármacos mediante el bombeo compuestos fuera las células. P-gp contribuye reducción toxicidad tiene amplia especificidad sustrato. Está involucrado en fracaso muchas quimioterapias contra cáncer antivirales debido al fenómeno resistencia múltiples (RMF), transportador membrana elimina los...