Results 21 to 30 of about 15,312 (166)

Determining the Aggregation Number of Anionic Surfactants based on Conductivity Method: Employing QSAR-ANN Modelling Techniques for Predicting the aggregation number of surfactants [PDF]

شیمی کاربردی روز, 2022
In this study, a new modeling method using QSAR model and artificial neural network is used to predict the aggregation number of some anionic surfactants in aqueous solution at 25 °C.
behnaz abdous, S. Maryam Sajjadi, Ahmad Bagheri   +2 more
doaj   +1 more source

Approaches to predict ligands affinity towards translocator protein TSPO 18 kDa in order to create molecules possessing neuropsychotropic activity

Фармакокинетика и Фармакодинамика, 2019
Predict of anxiolytic activity and affinity for the translocator protein (TSPO), compounds in the 1-arylpyrrolo[1,2-a]pyrazine-3-carboxamide series by QSAR (Quantitative structure-activity relationship) and molecular docking was carried out.
N. M. Baraboshkin, A. S. Pantileev, G. V. Mokrov   +2 more
doaj   +1 more source

QSAR based on hybrid optimal descriptors as a tool to predict antibacterial activity against Staphylococcus aureus

Frontiers in Bioscience-Landmark, 2022
Background: Staphylococcus aureus bacterial infections are still a serious health care problem. Therefore, the development of new drugs for these infections is a constant requirement. Quantitative structure–activity relationship (QSAR) methods can assist
Karel Nesměrák, Andrey Toropov, Ilkay Yildiz   +2 more
doaj   +1 more source

QSAR Analysis of Natural Lupeol Analogs as Antimalarial agents [PDF]

BIO Web of Conferences
Malaria is an infectious disease that affects millions of people caused by Plasmodium parasite. The growing Plasmodium resistance underscores existing antimalarial drugs and necessities novel antimalarial drugs with high efficiency. Lupeol is a naturally
Rajathei David Mary
doaj   +1 more source

Environmental impact of PFAS: Filling data gaps using theoretical quantum chemistry and QSPR modeling

Environment International
Per- and polyfluorinated alkyl substances (PFAS), known for their widespread environmental presence and slow degradation, pose significant concerns. Of the approximately 10,000 known PFAS, only a few have undergone comprehensive testing, resulting in ...
Michalina Mudlaff, Anita Sosnowska, Leonid Gorb, Natalia Bulawska, Karolina Jagiello, Tomasz Puzyn   +5 more
doaj   +1 more source

Redefining Therapies for Drug‐Resistant Tuberculosis: Synergistic Effects of Antimicrobial Peptides, Nanotechnology, and Computational Design

Advanced Healthcare Materials, EarlyView.
Antimicrobial peptide (AMP)‐loaded nanocarriers provide a multifunctional strategy to combat drug‐resistant Mycobacterium tuberculosis. By enhancing intracellular delivery, bypassing efflux pumps, and disrupting bacterial membranes, this platform restores phagolysosome fusion and macrophage function.
Christian S. Carnero Canales, Jessica Ingrid Marquez Cazorla, Renzo Marianito Marquez Cazorla, Aline Martins dos Santos, Jonatas Lobato Duarte, Letícia Oliveira Catarin Nunes, Túlio Custódio Reis, Lara Cerazi Salvador, Norival Alves Santos‐Filho, Rafael Miguel Sábio, Hélder A. Santos, Fernando Rogério Pavan   +11 more
wiley   +1 more source

QSPR-driven prediction of analyte permeability for advancing CP-MIMS applications

Green Analytical Chemistry
Condensed Phase-Membrane Introduction Mass Spectrometry (CP-MIMS) is a sustainable and highly versatile approach within the framework of Direct Mass Spectrometry techniques, which enables real-time determination of target analytes by integrating sampling,
Enmanuel Cruz Muñoz, Veronica Termopoli, Davide Ballabio, Marco Orlandi, Viviana Consonni   +4 more
doaj   +1 more source

Graph Theory-Based Sequence Descriptors as Remote Homology Predictors

Biomolecules, 2019
Alignment-free (AF) methodologies have increased in popularity in the last decades as alternative tools to alignment-based (AB) algorithms for performing comparative sequence analyses. They have been especially useful to detect remote homologs within the
Guillermin Agüero-Chapin, Deborah Galpert, Reinaldo Molina-Ruiz, Evys Ancede-Gallardo, Gisselle Pérez-Machado, Gustavo A. De la Riva, Agostinho Antunes   +6 more
doaj   +1 more source

Challenges and Future Directions in Assessing the Quality and Completeness of Advanced Materials Safety Data for Re‐Usability: A Position Paper From the Nanosafety Community

Advanced Sustainable Systems, EarlyView.
Nanosafety data provide a guiding example for establishing best practices in data management, aligning with FAIR principles and quality criteria. This review explores existing quality assessment approaches for reliability, relevance, and completeness, emphasizing the need for harmonization and adaptation to nanomaterials and advanced materials. The aim
Verónica I. Dumit, Irini Furxhi, Penny Nymark, Antreas Afantitis, Ammar Ammar, Monica J. B. Amorim, Dalila Antunes, Svetlana Avramova, Chiara L. Battistelli, Gianpietro Basei, Cecilia Bossa, Emil Cimpan, Mihaela Roxana Cimpan, Dmitri Ciornii, Anna Costa, Camilla Delpivo, Maria Dusinska, Ana Sofia Fonseca, Steffi Friedrichs, Vasile‐Dan Hodoroaba, Danail Hristozov, Panagiotis Isigonis, Nina Jeliazkova, Nikolay Kochev, Eva Kranjc, Dieter Maier, Georgia Melagraki, Anastasios G. Papadiamantis, Tomasz Puzyn, Hubert Rauscher, Katie Reilly, Araceli Sánchez Jiménez, Janeck J. Scott‐Fordsmand, Neeraj Shandilya, Hyun Kil Shin, Gergana Tancheva, Jeaphianne P. M. van Rijn, Egon L. Willighagen, Ewelina Wyrzykowska, Martine I. Bakker, Damjana Drobne, Thomas E. Exner, Martin Himly, Iseult Lynch   +43 more
wiley   +1 more source

QSAR Model of Indeno[1,2-b]indole Derivatives and Identification of N-isopentyl-2-methyl-4,9-dioxo-4,9-Dihydronaphtho[2,3-b]furan-3-carboxamide as a Potent CK2 Inhibitor

Molecules, 2019
Casein kinase II (CK2) is an intensively studied enzyme, involved in different diseases, cancer in particular. Different scaffolds were used to develop inhibitors of this enzyme.
Samer Haidar, Christelle Marminon, Dagmar Aichele, Abdelhamid Nacereddine, Wael Zeinyeh, Abdeslem Bouzina, Malika Berredjem, Laurent Ettouati, Zouhair Bouaziz, Marc Le Borgne, Joachim Jose   +10 more
doaj   +1 more source