Larvicidal potential of Knoevenagel adducts against Aedes aegypti : theoretical study and in vitro validation DOI
Paloma Gomes de Abrantes, Poliana Gomes de Abrantes, Renata Rodrigues Magalhães

et al.

Future Medicinal Chemistry, Journal Year: 2025, Volume and Issue: unknown, P. 1 - 13

Published: May 5, 2025

This study investigated the larvicidal potential of Knoevenagel adducts against Aedes aegypti larvae to develop sustainable alternatives for controlling disease vectors like dengue. Larvicidal activity (1a-l) was evaluated on fourth-stage larvae. Additional analyses included nitric oxide measurement, cell profiling, toxicity assessment, molecular docking, dynamics simulation, and ADMET (Absorption, Distribution, Metabolism, Toxicity) evaluation. Compounds 1c 1g showed high efficacy, with LC50 values 3.39 5.13 ppm. Hemolymph analysis revealed altered hemocyte composition, indicating an immune response, though levels remained unchanged. Molecular docking identified strong interactions between FKBP12 enzyme (PDB: 3UQI) adducts. Compound had highest probability binding affinity, while validated by biological assays. confirmed stable FKBP12, both displaying significant van der Waals contributions. highlighted as a less toxic compound, minimal mutagenic risk, favorable pharmacokinetics, bioavailability. are promising candidates effective, selective, environmentally friendly larvicides.

Language: Английский

Competitive Langmuir Model for Dye Mixture Adsorption: Disagreement between Theoretical Ground and Application Condition DOI
M. A. Islam,

Judama Tawfiq Choudhury,

Fariha Binte Hossain

et al.

Langmuir, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 1, 2025

Precise prediction of adsorption in a multicomponent system is vital for successful design dye-contaminated industrial wastewater treatment processes. The present work looks the reason behind failure competitive Langmuir model (CLM) to describe such systems, while (LM) successfully describes process single dye solution. With that end, derivations LM and CLM have been revisited, criterion universality active sites has defined. Attempts made based on parameters determined from solutions. Three dyes (safranin, crystal violet, methylene blue) two adsorbents [activated carbon (AC) coconut fiber (CF)] are subjected BET tests. AC complies with criterion, CF does not. site density estimated 14-18 folds lower 18-38 higher CF, than those done test. predicts equilibrium both binary systems satisfactorily, but there large gap between predicted experimental values concentration. It argued liquid occurs through different types interactions, hence even should not be presented by

Language: Английский

Citations

2
C-H Groups as Donors in Hydrogen Bonds: A Historical Overview and Occurrence in Proteins and Nucleic Acids DOI Open Access
Zygmunt S. Derewenda

International Journal of Molecular Sciences, Journal Year: 2023, Volume and Issue: 24(17), P. 13165 - 13165

Published: Aug. 24, 2023

Hydrogen bonds constitute a unique type of non-covalent interaction, with critical role in biology. Until fairly recently, the canonical view held that these occur between electronegative atoms, typically O and N, they are mostly electrostatic nature. However, it is now understood polarized C-H groups may also act as hydrogen bond donors many systems, including biological macromolecules. First recognized from physical chemistry studies, C-H…X were visualized X-ray crystallography sixty years ago, although their true significance has only been last few decades. This review traces origins field describes occurrence most important C-H…O proteins nucleic acids.

Language: Английский

Citations

33
Fluorescence chemosensor for anion recognition, solvatochromism and protein binding studies based on Schiff- base derivative DOI

Shunmugasundaram Gurusamy,

Murugesan Sankarganesh, Veerasamy Sathish

et al.

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1312, P. 138542 - 138542

Published: May 6, 2024

Language: Английский

Citations

11
A novel imatinib analogue inhibitor of chronic myeloid leukaemia: design, synthesis and characterization—explanation of its folded conformation DOI Creative Commons
Rodolfo Moreno‐Fuquen, Juan F. Avellaneda-Tamayo, Kevin Arango-Daraviña

et al.

Royal Society Open Science, Journal Year: 2025, Volume and Issue: 12(1)

Published: Jan. 1, 2025

Chronic myeloid leukaemia (CML) is primarily treated using imatinib mesylate, a tyrosine kinase inhibitor (TKI) targeting the BCR::ABL1 oncoprotein. However, development of drug resistance and adverse side effects necessitate exploration alternative therapeutic agents. This study presents synthesis characterization novel analogue, 3-chloro-N-(2-methyl-5-((4-(pyridin-2-yl)pyrimidin-2-yl)amino)phenyl)benzamide (PAPP1). The compound's structure was elucidated X-ray crystallography spectroscopic techniques, including NMR, infrared UV-visible. Crystallographic analysis reveals that PAPP1 consists phenyl-amino-pyridine-pyrimidine (PAPP) scaffold with substituted aromatic rings forming nearly coplanar geometry. Additionally, supramolecular interactions in crystal are mediated by hydrogen bonds dispersion forces, dimers layered structures. Molecular docking studies demonstrate strong binding affinity to ABL1 enzyme, showing comparable energy imatinib, indicating its potential as lead compound for further development. Computational studies, molecular electrostatic vibrational analysis, provide support structural stability bioactivity PAPP1. These findings suggest PAPP could be promising future CML design, offering existing TKIs, susceptible optimization.

Language: Английский

Citations

1
Coassembly of Enzyme-Responsive Cholate-Conjugated Facially Amphiphilic Polymers DOI
Desoshree Ghosh, Sagar Bag, Priyadarsi De

et al.

Macromolecules, Journal Year: 2025, Volume and Issue: unknown

Published: Feb. 26, 2025

Language: Английский

Citations

1
Structural elucidation and interpretation of 2D‒3D supramolecular assemblies featuring lone-pair···π interaction in two Cu(II)‒PDA complexes: Experimental and computational assessment DOI

Prantika Das,

Samiul Islam,

Saikat Kumar Seth

et al.

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1308, P. 138088 - 138088

Published: March 19, 2024

Language: Английский

Citations

6
Hydrogen Bonds Are Never of an “Anti-electrostatic” Nature: A Brief Tour of a Misleading Nomenclature DOI Creative Commons
Carlos Martín−Fernández, M. Merced Montero‐Campillo, Ibón Alkorta

et al.

The Journal of Physical Chemistry Letters, Journal Year: 2024, Volume and Issue: 15(15), P. 4105 - 4110

Published: April 18, 2024

A large amount of scientific works have contributed through the years to rigorously reflect different forces leading formation hydrogen bonds, electrostatic and polarization ones being most important among them. However, we witnessed lately with emergence a new terminology, anti-electrostatic bonds (AEHBs), that seems contradict this reality. This nomenclature is used in literature describe between equally charged systems justify existence these species, despite numerous proofs showing AEHBs are, as any other bond neutral mostly due forces. In Viewpoint, summarize state art regarding issue, try explain why terminology very misleading, strongly recommend avoiding its use based on physical grounds.

Language: Английский

Citations

6
Ab initio dispersion potentials based on physics-based functional forms with machine learning DOI Creative Commons
Corentin Villot, Ka Un Lao

The Journal of Chemical Physics, Journal Year: 2024, Volume and Issue: 160(18)

Published: May 8, 2024

In this study, we introduce SAPT10K, a comprehensive dataset comprising 9982 noncovalent interaction energies and their binding energy components (electrostatics, exchange, induction, dispersion) for diverse intermolecular complexes of 944 unique dimers. These cover significant portions the potential surface were computed using higher-order symmetry-adapted perturbation theory, SAPT2+(3)(CCD), with large aug-cc-pVTZ basis set. The dispersion values in SAPT10K serve as crucial inputs refining ab initio potentials based on Grimme's D3 many-body (MBD) models. Additionally, Δ machine learning (ML) models newly developed features, which are derived from histograms distances element/substructure pairs to simultaneously account local environments well long-range correlations, also address deficiencies D3/MBD models, including inflexibility functional forms, absence MBD contributions D3, standard Hirshfeld partitioning scheme used MBD. can be applied involving wide range elements charged monomers, surpassing other popular ML limited systems only neutral monomers specific elements. efficient D3-ML model, Cartesian coordinates sole input, demonstrates promising results testing set 6714 dimers, outperforming another component-based machine-learned force field (CLIFF), by 1.5 times. refined D3/MBD-ML have capability replace time-consuming theory-based calculations promptly illustrate contribution supramolecular assembly chemical reactions.

Language: Английский

Citations

5
Chalcogenides encapsulated Pt-doped carbon quantum dot (Pt@CQD) as a carrier for the controlled release of lapachone: Outlook from theoretical calculations DOI

Gideon A. Okon,

Daniel G. Malu,

Hewa Y. Abdullah

et al.

Diamond and Related Materials, Journal Year: 2024, Volume and Issue: unknown, P. 111628 - 111628

Published: Sept. 1, 2024

Language: Английский

Citations

5
Nanosecond Transient IR Spectroscopy of Halorhodopsin in Living Cells DOI Creative Commons
Sabine Oldemeyer,

Mariafrancesca La Greca,

Pit Langner

et al.

Journal of the American Chemical Society, Journal Year: 2024, Volume and Issue: 146(28), P. 19118 - 19127

Published: July 1, 2024

The ability to track minute changes of a single amino acid residue in cellular environment is causing paradigm shift the attempt fully understand responses biomolecules that are highly sensitive their environment. Detecting early protein dynamics living cells crucial understanding mechanisms, such as those photosynthetic proteins. Here, we elucidate light response microbial chloride pump NmHR from marine bacterium Nonlabens marinus, located membrane Escherichia coli cells, using nanosecond time-resolved UV/vis and IR absorption spectroscopy over time range nanoseconds seconds. Transient structural retinal cofactor surrounding apoprotein recorded light-induced difference spectroscopy. Of particular note, have resolved kinetics transient deprotonation cysteine during photocycle out manifold molecular vibrations cells. These findings high general relevance, given successful development optogenetic tools photoreceptors interfere with enzymatic neuronal pathways organisms pulses noninvasive trigger.

Language: Английский

Citations

4