Anticholinesterase and carbonic anhydrase inhibitory activities of natural carnosic acid derivatives: A comprehensive in vitro and in silico study
Sign Up to like & getrecommendations! Published in 2025 at "Archiv Der Pharmazie"
DOI: 10.1002/ardp.202400909
Abstract: This study investigates the anticholinesterase (acetylcholinesterase [AChE] and butyrylcholinesterase [BChE]) and carbonic anhydrase (CAI and CAII) inhibitory activities of carnosic acid and its natural derivatives, including carnosol, rosmanol, 7‐methoxy‐rosmanol, 12‐methoxy‐carnosic acid, and isorosmanol. Among the… read more here.
Keywords: carnosic acid; carbonic anhydrase; kcal mol; inhibitory activities ... See more keywords
Pincer–Ruthenium Catalyzed Selective α‐Alkylation of Nitriles
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DOI: 10.1002/cctc.202401744
Abstract: The catalytic α‐alkylation of benzyl nitriles with benzyl alcohols has been investigated with NNN pincer–ruthenium (Ru) complexes based on bis(imino)pyridine and 2,6‐bis(benzimidazole‐2‐yl)pyridine ligands. The complex [Cy2NNN(RuCl2(PPh3)] was found to be the most efficient in comparison… read more here.
Keywords: pincer ruthenium; ruthenium catalyzed; kcal mol; alkylation ... See more keywords
Genome sequencing and molecular characterisation of XDR Acinetobacter baumannii reveal complexities in resistance: Novel combination of sulbactam-durlobactam holds promise for therapeutic intervention.
Sign Up to like & getrecommendations! Published in 2021 at "Journal of cellular biochemistry"
DOI: 10.1002/jcb.30156
Abstract: Emerging nosocomial strains of Acinetobacter baumannii are of recent concern as they are expressing extensive drug resistance (XDR). Using whole-genome sequencing and molecular characterisation analysis, the current study reveals the presence of carbapenemase genes in… read more here.
Keywords: genome sequencing; kcal mol; resistance; sequencing molecular ... See more keywords
Drug repurposing for Mpox: Discovery of small molecules as potential inhibitors against DNA‐dependent RNA polymerase using molecular modeling approach
Sign Up to like & getrecommendations! Published in 2023 at "Journal of Cellular Biochemistry"
DOI: 10.1002/jcb.30397
Abstract: Mpox (formerly Monkeypox), a zoonotic illness caused by the Mpox virus, belongs to the Orthopoxvirus genus in the family Poxviridae. To design and develop effective antiviral therapeutics against DNA viruses, the DNA‐dependent RNA polymerase (DdRp)… read more here.
Keywords: dependent rna; rna polymerase; kcal mol; dna dependent ... See more keywords
Effects of multidimensional tunneling in the kinetics of hydrogen abstraction reactions of O (3P) with CH3OCHO
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.25211
Abstract: Quantum tunneling paths are important in reactions when there is a significant component of hydrogenic motion along the potential energy surface. In this study, variational transition state with multidimensional tunneling corrections are employed in the… read more here.
Keywords: tunneling kinetics; effects multidimensional; kcal mol; hydrogen abstraction ... See more keywords
Exploring Nature and Predicting Strength of Hydrogen Bonds: A Correlation Analysis Between Atoms‐in‐Molecules Descriptors, Binding Energies, and Energy Components of Symmetry‐Adapted Perturbation Theory
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.26068
Abstract: This work studies the underlying nature of H‐bonds (HBs) of different types and strengths and tries to predict binding energies (BEs) based on the properties derived from wave function analysis. A total of 42 HB… read more here.
Keywords: hbs; theory; symmetry adapted; kcal mol ... See more keywords
Mechanistic study on the coupling reaction of CO2 with propylene oxide catalyzed by (CH3)4PI·MgCl2
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.26852
Abstract: The mechanistic study of CO2 coupling with propylene oxide (PO) into cyclic carbonate catalyzed by (CH3)4PI has been investigated using the B3LYP/6‐311++G (d, p)/B3LYP/6‐31G (d) level of theory for non‐iodine atoms and LANL2DZ was used,… read more here.
Keywords: step; reaction; ch3 4pi; kcal mol ... See more keywords
Computational mechanistic studies on persulfate assisted p‐phenylenediamine polymerization
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DOI: 10.1002/jcc.26943
Abstract: p‐Phenylenediamine (p‐PDA) is a monomer of many important polymers such as kevlar, twaron, poly‐p‐PDA. Most of the noticed polymers formation is initiated by a free‐radical, but their polymerization mechanism is not elucidated computationally. The proposed… read more here.
Keywords: computational mechanistic; mechanistic studies; free radical; kcal mol ... See more keywords
Assessment of the applicability of DFT methods to [Cp*Rh]‐catalyzed hydrogen evolution processes
Sign Up to like & getrecommendations! Published in 2024 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.27468
Abstract: The present computational study provides a benchmark of density functional theory (DFT) methods in describing hydrogen evolution processes catalyzed by [Cp*Rh]‐containing organometallic complexes. A test set was composed of 26 elementary reactions featuring chemical transformations… read more here.
Keywords: kcal mol; evolution processes; hydrogen evolution; dft methods ... See more keywords
Can Water Trigger Room‐Temperature Formation of Benzofuran‐2(3H)‐one Scaffolds From Vinyldiazene Derivatives? Computational Insights Into an Unusual Cyclization
Sign Up to like & getrecommendations! Published in 2025 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.70102
Abstract: Access to benzofuran‐2(3H)‐one derivatives from readily available substrates under mild conditions is crucial in the pharmaceutical and plastics industries. We identified (Z)‐3‐(2‐phenylhydrazineylidene)benzofuran‐2(3H)‐one (P) during the recrystallization of (E)‐2‐(2,2‐dichloro‐1‐(phenyldiazenyl)vinyl)phenol using a 96% ethanol solution. The mechanism… read more here.
Keywords: benzofuran one; energy; kcal mol; water ... See more keywords
Machine Learning to Predict Homolytic Dissociation Energies of C−H Bonds: Calibration of DFT‐based Models with Experimental Data
Sign Up to like & getrecommendations! Published in 2022 at "Molecular Informatics"
DOI: 10.1002/minf.202200193
Abstract: Random Forest (RF) QSPR models were developed with a data set of homolytic bond dissociation energies (BDE) previously calculated by B3LYP/6‐311++G(d,p)//DFTB for 2263 sp3C−H covalent bonds. The best set of attributes consisted in 114 descriptors… read more here.
Keywords: dissociation energies; dft; mae kcal; experimental data ... See more keywords