Use of simple docking methods to screen a virtual library for heteroactivators of cytochrome P450 2C9.
Several laboratories have demonstrated that activation of drug metabolism by P450s may occur via a mechanism that resembles allosterism from an enzyme kinetic standpoint. Because the effector drug bin...Read More
An evaluation of the chick cardiomyocyte micromass system for identification of teratogens in a blind trial
The chick micromass culture system has advantages over the validated rat system - ready availability and non-culling of the donor parent - but needs to give comparable results. This study confirmed co...Read More
Drug-induced liver injury (DILI) is one of the most important reasons for drug development failure at both preapproval and postapproval stages. There has been increased interest in developing predicti...Read More
Drug-induced liver injury is a major issue of concern and has led to the withdrawal of a significant number of marketed drugs. An understanding of structure-activity relationships (SARs) of chemicals ...Read More
Cloning, characterization and sulfonamide inhibition studies of an α-carbonic anhydrase from the living fossil sponge Astrosclera willeyana.
The α-carbonic anhydrase (CA, EC 184.108.40.206) Astrosclerin-3 previously isolated from the living fossil sponge Astrosclera willeyana (Jackson et al., Science 2007, 316, 1893), was cloned, kinetically cha...Read More
Carbonic anhydrase inhibitors. Inhibition studies with anions and sulfonamides of a new cytosolic enzyme from the scleractinian coral Stylophora pistillata
The catalytic activity and the inhibition of a new coral carbonic anhydrase (CA, EC 220.127.116.11), from the scleractinian coral Stylophora pistillata, STPCA-2, has been investigated. STPCA-2 has high catal...Read More
Synthesis and biological study of medicinally important Mannich bases derived from 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a pentahydroxy naphthacene carboxamide
Sulfa drugs are building blockers of several types of Mannich bases. Consequently, the antibacterial activities of sulfa drugs are reported in this paper, which will help in explaining and understandi...Read More
Stress degradation study on sulfadimethoxine and development of a validated stability-indicating HPLC assay.
Sulfadimethoxine was subjected to different International Conference on Harmonisation prescribed stress conditions (hydrolysis, oxidation and photolysis). A stability-indicating high-performance liqui...Read More
Carbonic anhydrase inhibitors. Identification of selective inhibitors of the human mitochondrial isozymes VA and VB over the cytosolic isozymes I and II from a natural product-based phenolic library.
We have investigated the enzyme inhibition characteristics of a natural product (NP)-based phenolic library against a panel of human carbonic anhydrases (hCAs, EC 18.104.22.168) which included hCAs I and II...Read More
In order to discover novel probes that may help in the investigation and control of infectious diseases through a new mechanism of action, we have evaluated a library of phenol-based natural products ...Read More
Convenient QSAR model for predicting the complexation of structurally diverse compounds with @b-cyclodextrins
This paper reports a QSAR study for predicting the complexation of a large and heterogeneous variety of substances (233 organic compounds) with @b-cyclodextrins (@b-CDs). Several different theoretical...Read More
Translating clinical findings into knowledge in drug safety evaluation--drug induced liver injury prediction system (DILIps).
Drug-induced liver injury (DILI) is a significant concern in drug development due to the poor concordance between preclinical and clinical findings of liver toxicity. We hypothesized that the DILI typ...Read More
In silico and in vitro filters for the fast estimation of skin permeation and distribution of new chemical entities.
The development of in silico and in vitro tools to estimate or predict the passive human skin permeation and distribution of new chemical entities, useful in dermal drug delivery, in absorption studie...Read More
Cheminformatics analysis of assertions mined from literature that describe drug-induced liver injury in different species.
Drug-induced liver injury is one of the main causes of drug attrition. The ability to predict the liver effects of drug candidates from their chemical structures is critical to help guide experimental...Read More
Carbonic anhydrase inhibitors. Inhibition of the human cytosolic isozyme VII with aromatic and heterocyclic sulfonamides
The inhibition of a newly cloned human carbonic anhydrase (CA, EC 22.214.171.124), isozyme VII (hCA VII), has been investigated with a series of aromatic and heterocyclic sulfonamides, including some of the ...Read More
Carbonic anhydrase inhibitors: DNA cloning and inhibition studies of the alpha-carbonic anhydrase from Helicobacter pylori, a new target for developing sulfonamide and sulfamate gastric drugs.
We have cloned and sequenced Helicobacter pylori alpha-class carbonic anhydrase (hpCA) from patients with different gastric mucosal lesions, including gastritis (n=15), ulcer (n=6), and cancer (n=16)....Read More
Carbonic anhydrase inhibitors: cloning and sulfonamide inhibition studies of a carboxyterminal truncated alpha-carbonic anhydrase from Helicobacter pylori.
A library of sulfonamides/sulfamates has been investigated for the inhibition of the carboxyterminal truncated form of the alpha-carbonic anhydrase (CA, EC 126.96.36.199) isolated from the gastric pathogen ...Read More
Carbonic anhydrase inhibitors. DNA cloning, characterization, and inhibition studies of the human secretory isoform VI, a new target for sulfonamide and sulfamate inhibitors.
The secretory isozyme of human carbonic anhydrase (hCA, EC 188.8.131.52), hCA VI, has been cloned, expressed, and purified in a bacterial expression system. The kinetic parameters for the CO2 hydration rea...Read More
Carbonic anhydrase inhibitors: The @b-carbonic anhydrase from Helicobacter pylori is a new target for sulfonamide and sulfamate inhibitors
Carbonic anhydrase inhibitors: Cloning, characterization, and inhibition studies of the cytosolic isozyme III with sulfonamides
The inhibition of the last human carbonic anhydrase (CA, EC 184.108.40.206) isozyme (hCA XIV) discovered has been investigated with a series of sulfonamides, including some clinically used derivatives (aceta...Read More
Cloning, Expression, Post-Translational Modifications and Inhibition Studies on the Latest Mammalian Carbonic Anhydrase Isoform, CA XV
We have cloned and purified to homogeneity the latest member of the mammalian alpha-carbonic anhydrase (CA, EC 220.127.116.11) family, the mouse CA XV (mCA XV) protein. An investigation on the post-translati...Read More
Carbonic anhydrase inhibitors. Characterization and inhibition studies of the most active @b-carbonic anhydrase from Mycobacterium tuberculosis, Rv3588c
The Rv3588c gene product of Mycobacterium tuberculosis, a @b-carbonic anhydrase (CA, EC 18.104.22.168) denominated here mtCA 2, shows the highest catalytic activity for CO"2 hydration (k"c"a&...Read More
Carbonic anhydrase inhibitors: Inhibition of the @b-class enzyme from the yeast Saccharomyces cerevisiae with sulfonamides and sulfamates
The protein encoded by the Nce103 gene of Saccharomyces cerevisiae, a @b-carbonic anhydrase (CA, EC 22.214.171.124) designated as scCA, has been cloned, purified, characterized kinetically and investigated f...Read More
Carbonic anhydrase inhibitors. Inhibition and homology modeling studies of the fungal @b-carbonic anhydrase from Candida albicans with sulfonamides
The @b-carbonic anhydrase (CA, EC 126.96.36.199) from the fungal pathogen Candida albicans (Nce103) is involved in a CO"2 sensing pathway critical for the pathogen life cycle and amenable to drug desig...Read More
The inhibition of a newly cloned coral carbonic anhydrase (CA, EC 188.8.131.52) has been investigated with a series of sulfonamides, including some clinically used derivatives (acetazolamide, methazolamide...Read More
A beta-carbonic anhydrase (CA, EC 184.108.40.206) from the bacterial pathogen Brucella suis, bsCA 1, has been cloned, purified, and characterized kinetically. bsCA 1 has appreciable activity as catalyst for ...Read More
A new @b-carbonic anhydrase from Brucella suis, its cloning, characterization, and inhibition with sulfonamides and sulfamates, leading to impaired pathogen growth
A @b-carbonic anhydrase (CA, EC 220.127.116.11) from the bacterial pathogen Brucella suis, bsCA II, has been cloned, purified, and characterized kinetically. bsCA II showed high catalytic activity for the hy...Read More
Inhibition studies of the β-carbonic anhydrases from the bacterial pathogen Salmonella enterica serovar Typhimurium with sulfonamides and sulfamates.
The two β-carbonic anhydrases (CAs, EC 18.104.22.168) from the bacterial pathogen Salmonella enterica serovar Typhimurium, stCA 1 and stCA 2, were investigated for their inhibition with a large panel of su...Read More
Control of the coordination status of the open metal sites in metal-organic frameworks for high performance separation of polar compounds.
Metal-organic frameworks (MOFs) with open metal sites have great potential for enhancing adsorption separation of the molecules with different polarities. However, the elution and separation of polar ...Read More
Rapid and sensitive determination of sulfonamide residues in milk and chicken muscle by microfluidic chip electrophoresis.
A new, rapid, and sensitive method was proposed for the determination of sulfonamide residues in milk and chicken muscle samples by microchip electrophoresis with laser-induced fluorescence detection....Read More
1. A physiologically-based pharmacokinetic model was developed for the purpose of describing the relationship between plasma concentration of drugs and their deposition into eggs. 2. By incorporating ...Read More
Pick up any bound volume of a general medical journal of 1934 (75 years ago - within the memory of old members of the profession), and there are likely to be papers concerning the dreaded effects of t...Read More
Pneumocystis jiroveci dihydropteroate synthase polymorphisms confer resistance to sulfadoxine and sulfanilamide in Saccharomyces cerevisiae.
Failure of anti-Pneumocystis jiroveci prophylaxis with sulfa drugs is associated with mutations within the putative active site of the fungal dihydropteroate synthase (DHPS), an enzyme encoded by the ...Read More
Wild-type (WT) C57BL/6 mice infected intraperitoneally with 5 × 10(6) Trypanosoma congolense survive for more than 30 days. C57BL/6 mice deficient in inducible nitric oxide synthase (iNOS(-/-)) and i...Read More
Aminobenzenesulfonamide functionalized SBA-15 nanoporous molecular sieve: a new and promising adsorbent for preconcentration of lead and copper ions.
A rapid method for the extraction and monitoring of nanogram level of Pb2+ and Cu2+ ions using uniform silanized mesopor (SBA-15) functionalized with aminobenzenesulfonamide groups and flame atomic ab...Read More
Electrophilic trifluoromethanesulfanylation of organometallic species with trifluoromethanesulfanamides.
Purification and characterization of carbonic anhydrase from sheep kidney and effects of sulfonamides on enzyme activity.
Carbonic anhydrase (CA, EC: 22.214.171.124) was purified from sheep kidney by affinity chromatography on a Sepharose 4B-tyrosine-sulfanilamide column. By means of two consecutive procedures, the enzyme (sCA)...Read More
Computational approach for fast screening of small molecular candidates to inhibit crystallization in amorphous drugs.
The applicability of the computational docking approach was investigated to create a novel method for quick additive screening to inhibit the crystallization taking place in amorphous drugs. Surface e...Read More
We wish to report the further design and improved synthesis that resulted in two series of target molecules, TM-1 and TM-2, with remarkably simplified structures containing β-amino ketone of discrete...Read More
Covalent binding of nitroso-sulfonamides to glutathione S-transferase in guinea pigs with delayed type hypersensitivity.
Drug induced allergies are believed to be induced by conjugates consisting of biological macromolecules and active metabolites. The present study investigated whether guinea pig glutathione S-transfer...Read More
Application of sulphanilamides disazo dyes with Tropaeolin O for simple, rapid and sensitive spectrophotometric assay of medicines
A rapid, simple and sensitive spectrophotometric method for the determination of some sulphanilamides is described. The method is based on the formation of blue coloured disazo dyes by the diazotizati...Read More
Characterization and inhibition studies of an α-carbonic anhydrase from the endangered sturgeon species Acipenser gueldenstaedti.
An α-carbonic anhydrase (CA, EC 126.96.36.199) was purified and characterized kinetically from erythrocytes of the sturgeon Acipenser gueldenstaedti, an endangered species. The sturgeon enzyme (AgCA) showe...Read More
Synthesis of novel sulfanilamide-derived 1,2,3-triazoles and their evaluation for antibacterial and antifungal activities
A series of novel sulfanilamide-derived 1,2,3-triazole compounds were synthesized in excellent yields via 1,3-dipolar cycloaddition and confirmed by MS, IR and NMR spectra as well as elemental analyse...Read More
The synthesis of benzofused sultams and/or fluorinated sulfonamides, starting from N-allylic sulfonamides, was performed in superacid HF/SbF(5), through superelectrophilic activation. A dramatic effec...Read More
Carbonic anhydrase inhibitors: inhibition of cytosolic carbonic anhydrase isozymes II and VII with simple aromatic sulfonamides and some azo dyes.
Several substituted benzenesulfonamides were synthesized by various pathways starting from sulfanilamide. The sulfanilamide diazonium salt was reacted with copper (I) halides, potassium iodide and/or ...Read More
A combined matrix isolation FTIR and theoretical DFT(B3LYP)/6-311++G(3df,3pd) study of sulfanilamide (SA) was performed. The full conformational search on the potential energy surface of the compound ...Read More
Electric field-controlled benzoic acid and sulphanilamide delivery from poly(vinyl alcohol) hydrogel.
The controlled release of benzoic acid (3.31??) and sulphanilamide (3.47??) from poly(vinyl alcohol), PVA, hydrogels fabricated by solution casting at various cross-linking ratios, were investigated. ...Read More
Surface plasmon resonance-based biosensors are now acknowledged as robust and reliable instruments to determine the kinetic parameters related to the interactions between biomolecules. These kinetic p...Read More
Carbon-sensitized and nitrogen-doped TiO2 for photocatalytic degradation of sulfanilamide under visible-light irradiation.
A novel carbon-sensitized and nitrogen-doped TiO2 (C/N-TiO2) was synthesized by a facile sol-gel method using titanium butoxide as both titanium precursor and carbon source, and nitric acid as nitroge...Read More
Trachoma has been one of the most blinding diseases in the history of ophthalmology. From its initial description in antiquity until the late 1930s, no specific treatment or effective cure had been kn...Read More
[Synthesis and investigation on antidiabetic activity of 4-(1-aryl-3-oxo-5-phenylpentylamino) benzenesulfonamide].
Searching for new antidiabetic lead compound, 4-(1-aryl-3-oxo-5-phenylpentylamino) benzenesulfonamides were designed and synthesized directly by three component one-pot condensation of 4-phenyl-2-buta...Read More
Identification and characterization of novel tissue-nonspecific alkaline phosphatase inhibitors with diverse modes of action.
Tissue-nonspecific alkaline phosphatase (TNAP) is a ubiquitous enzyme expressed at high levels in bone, liver, and kidney. It appears involved in dephosphorylation of numerous phosphate monoesters, bu...Read More
Carbonic anhydrase inhibitors. Inhibition of the membrane-bound human and bovine isozymes IV with sulfonamides
An inhibition study of the human and bovine membrane-associated isozymes of carbonic anhydrase (CA, EC 188.8.131.52), hCA IV and bCA IV, with a series of sulfonamides and sulfamates, some of which are wide...Read More
A series of novel Mannich bases derived from 5-chloro-2-methoxybenzamide and sulfonamides/amines have been synthesised and the antibacterial activities were evaluated against various Gram positive and...Read More
Carbonic anhydrase inhibitors. Synthesis and inhibition of cytosolic/tumor-associated carbonic anhydrase isozymes I, II, and IX with boron-containing sulfonamides, sulfamides, and sulfamates: Toward agents for boron neutron capture therapy of hypoxic tumo
A library of boron-containing carbonic anhydrase (CA, EC 184.108.40.206) inhibitors, including sulfonamides, sulfamides, and sulfamates is reported. The new compounds have been synthesized by derivatization ...Read More
Carbonic anhydrase inhibitors. Novel sulfanilamide/acetazolamide derivatives obtained by the tail approach and their interaction with the cytosolic isozymes I and II, and the tumor-associated isozyme IX
A series of sulfonamides has been obtained by reacting sulfanilamide or 5-amino-1,3,4-thiadiazole-2-sulfonamide with @w-chloroalkanoyl chlorides, followed by replacement of the @w-chlorine atom with s...Read More
Carbonic anhydrase inhibitors: Design of thioureido sulfonamides with potent isozyme II and XII inhibitory properties and intraocular pressure lowering activity in a rabbit model of glaucoma
A new series of thioureido-substituted sulfonamides were prepared by reacting 4-isothiocyanato- or 4-isothiocyanatoethyl-benzenesulfonamide with amines, hydrazines, or amino acids bearing moieties tha...Read More
Carbonic anhydrase inhibitors: Inhibition of the tumor-associated isozymes IX and XII with a library of aromatic and heteroaromatic sulfonamides
The inhibition of the two transmembrane, tumor-associated isozymes of carbonic anhydrase (CA, EC 220.127.116.11) of human origin, hCA IX and XII, with a library of aromatic and heteroaromatic sulfonamides ha...Read More
Novel use of chemical shift in NMR as molecular descriptor: a first report on modeling carbonic anhydrase inhibitory activity and related parameters
A novel use of NMR chemical shift of the SO"2NH"2 protons (in dioxane as solvent) as a molecular descriptor is described for modeling the inhibition constant for benzene sulfonamides against...Read More
QSAR study on topically acting sulfonamides incorporating GABA moieties: a molecular connectivity approach.
A quantitative Structure-activity relationship study (QSAR) on a set of carbonic anhydrase (CA, EC 18.104.22.168) inhibitors is reported using first-order valence connectivity index ((1)chi(v)). The inhibit...Read More
Synthesis, structure analysis, and antibacterial activity of some novel 10-substituted 2-(4-piperidyl/phenyl)-5,5-dioxo[1,2,4]triazolo[1,5-b][1,2,4]benzothiadiazine derivatives
Synthesis of a new class of 2-anilino substituted nicotinyl arylsulfonylhydrazides as potential anticancer and antibacterial agents
Synthesis and evaluation of N'-1-[2-anilino-3-pyridyl]carbonyl 1-benzenesulfonohydrazide derivatives (7a-i) as anticancer and antibacterial agents....Read More
Carbonic anhydrase inhibitors: Copper(II) complexes of polyamino-polycarboxylamido aromatic/heterocyclic sulfonamides are very potent inhibitors of the tumor-associated isoforms IX and XII
The coumarin-binding site in carbonic anhydrase accommodates structurally diverse inhibitors: the antiepileptic lacosamide as an example and lead molecule for novel classes of carbonic anhydrase inhibitors.
Coumarins constitute a general and totally new class of inhibitors of the zinc enzyme carbonic anhydrase (CA, EC 22.214.171.124), binding at the entrance of the active site cavity. We report here that the co...Read More
Inhibition studies of a beta-carbonic anhydrase from Brucella suis with a series of water soluble glycosyl sulfanilamides.
A beta-carbonic anhydrase (CA, EC 126.96.36.199) from the bacterial pathogen Brucella suis, bsCA 1, has been cloned, purified characterized kinetically and for inhibition with a series of water soluble glyc...Read More
Three-dimensional quantitative structure-activity relationship (3D-QSAR) studies were performed for a series of carbonic anhydrase inhibitors using comparative molecular field analysis (CoMFA) and com...Read More
Mutation of Phe91 to Asn in human carbonic anhydrase I unexpectedly enhanced both catalytic activity and affinity for sulfonamide inhibitors
Site-directed mutagenesis has been used to change one amino acid residue considered non essential (Phe91Asn) to catalysis in carbonic anhydrase (CA, EC 188.8.131.52) isozyme I (hCA I), but which is near th...Read More
A series of sulfonamides was prepared by reaction of sulfanilamide with aryl/alkyl isocyanates. The ureido-substituted benzenesulfonamides showed a very interesting profile for the inhibition of sever...Read More
Correlation analyses on binding affinity of substituted benzenesulfonamides with carbonic anhydrase using ab initio MO calculations on their complex structures (II)
We proposed a novel QSAR (quantitative structure-activity relationship) procedure called LERE (linear expression by representative energy terms)-QSAR involving molecular calculations such as ab initio...Read More
Sulfonamides incorporating boroxazolidone moieties are potent inhibitors of the transmembrane, tumor-associated carbonic anhydrase isoforms IX and XII.
A new series of sulfonamides was synthesized by the reaction of the boroxazolidone complex of l-lysine with isothiocyanates incorporating sulfamoyl moieties and diverse organic scaffolds. The obtained...Read More
Phenylethynylbenzenesulfonamide regioisomers strongly and selectively inhibit the transmembrane, tumor-associated carbonic anhydrase isoforms IX and XII over the cytosolic isoforms I and II.
A series of compounds incorporating regioisomeric phenylethynylbenzenesulfonamide moieties has been investigated for the inhibition of four human carbonic anhydrase (hCA, EC 184.108.40.206) isoforms, hCA I, ...Read More
Mutation of active site residues Asn67 to Ile, Gln92 to Val and Leu204 to Ser in human carbonic anhydrase II: influences on the catalytic activity and affinity for inhibitors.
Site-directed mutagenesis has been used to change three amino acid residues involved in the binding of inhibitors (Asn67Ile; Gln92Val and Leu204Ser) within the active site of human carbonic anhydrase ...Read More
A library of 32 novel glycoconjugate thiourea-bridged benzene sulfonamides have been synthesized from the reaction of glycosyl isothiocyanates with a panel of simple benzene sulfonamides comprising ei...Read More