Design features for optimization of tetrapyrrole macrocycles as antimicrobial and anticancer photosensitizers.

abstract：:The present study describes ligand-based pharmacophore modeling of a series of structurally diverse acyl coenzyme A cholesterol acyltransferase inhibitors. Quantitative pharmacophore models were generated using HypoGen module of Discovery Studio 2.1, whereby the best pharmacophore model possessing two hydrophobic, one...

journal_title：Chemical biology & drug design

authors： Chhabria MT,Brahmkshatriya PS,Mahajan BM,Darji UB,Shah GB

更新日期：2012-07-01 00:00:00

abstract：:Magnetic albumin nanospheres that incorporate doxorubicin (M-DOX-BSA-NPs) were prepared previously by our research group to develop magnetically responsive drug carrier system. This nanocarrier was synthesized as a drug delivery system for targeted chemotherapy. In this work, cytotoxic effects of doxorubicin (DOX)-loa...

journal_title：Chemical biology & drug design

authors： Zeybek A,Şanlı-Mohamed G,Ak G,Yılmaz H,Şanlıer ŞH

更新日期：2014-07-01 00:00:00

abstract：:This work presents synthesis and antimicrobial evaluation of nineteen 6-alkylamino-N-phenylpyrazine-2-carboxamides. Antimycobacterial activity was determined against Mycobacterium tuberculosis H37Rv, M. kansasii and two strains of M. avium. Generally, the antimycobacterial activity increased with prolongation of simpl...

journal_title：Chemical biology & drug design

authors： Servusova-Vanaskova B,Paterova P,Garaj V,Mandikova J,Kunes J,Naesens L,Jílek P,Dolezal M,Zitko J

更新日期：2015-10-01 00:00:00

abstract：:Viral infections constantly jeopardize the global public health due to lack of effective antiviral therapeutics. Therefore, there is an imperative need to speed up the drug discovery process to identify novel and efficient drug candidates. In this study, we have developed quantitative structure-activity relationship (...

journal_title：Chemical biology & drug design

authors： Qureshi A,Kaur G,Kumar M

更新日期：2017-01-01 00:00:00

abstract：:An effective one-pot synthesis of bis(dihydropyrimidinonoe)benzenes using chlorotrimethylsilane (TMSCl) through Biginelli condensation reaction of terephthalic aldehyde, 1,3-dicarbonyl compounds and (thio)urea or guanidine under microwave irradiation conditions is described. Excellent yields of the products and simple...

journal_title：Chemical biology & drug design

authors： Azizian J,Mohammadi MK,Firuzi O,Mirza B,Miri R

更新日期：2010-04-01 00:00:00

abstract：:The objectives of this work were to express the EC5 domain of E-cadherin and determine its structural characteristics as well as to evaluate the binding properties of HAV and BLG4 peptides to EC5 using spectroscopic methods. Homophilic interactions of E-cadherins are responsible for cell-cell adhesion in the adherens ...

journal_title：Chemical biology & drug design

authors： Zheng K,Laurence JS,Kuczera K,Verkhivker G,Middaugh CR,Siahaan TJ

更新日期：2009-06-01 00:00:00

abstract：:In this study, novel acridone-1,2,4-oxadiazole-1,2,3-triazole hybrids were designed, synthesized, and evaluated for their acetylcholinesterase and butyrylcholinesterase inhibitory activity. Among various synthesized compounds, 10-((1-((3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl)methyl)-1H-1,2,3-triazol-4-yl)methyl)acrid...

journal_title：Chemical biology & drug design

authors： Mohammadi-Khanaposhtani M,Mahdavi M,Saeedi M,Sabourian R,Safavi M,Khanavi M,Foroumadi A,Shafiee A,Akbarzadeh T

更新日期：2015-12-01 00:00:00

abstract：:Screening combinatorial libraries of conformationally constrained peptides against macromolecular targets is utilized in identifying novel drug leads and in developing new reagents for chemical biology. In methods such as phage-display selections, biotinylated macromolecular targets are often immobilized on avidin- an...

journal_title：Chemical biology & drug design

authors： Meyer SC,Gaj T,Ghosh I

更新日期：2006-07-01 00:00:00

abstract：:CORAL (CORrelations And Logic, http://www.insilico.eu/coral/) is a freeware available on the Internet. This freeware is designed to build up quantitative structure - property/activity relationships. The molecular structure for CORAL should be represented by the simplified molecular input line entry system (SMILES). Op...

journal_title：Chemical biology & drug design

authors： Toropova AP,Toropov AA,Benfenati E,Gini G

更新日期：2012-03-01 00:00:00

abstract：:The Met-enkephalin, Tyr-Gly-Gly-Phe-Met, was synthesized by the solution-phase synthesis (SPS) methodology employing -OBzl group as carboxyls' protection, while the t-Boc groups were employed for the N-terminal α-amines' protection for the majority of the amino acids of the pentapeptide sequence. The l-methionine (l-M...

journal_title：Chemical biology & drug design

authors： Khan RA

更新日期：2016-12-01 00:00:00

abstract：:A new series of indole appended dihydronaphthalenone hybrid analogs (5a-t) have been synthesized through the Lewis acid catalyzed Michael addition of indoles to the arylidene/hetero arylidene ketones. All the synthesized derivatives are well characterized through the 1 H-NMR, 13 C-NMR, HRMS spectroscopic techniques, c...

journal_title：Chemical biology & drug design

authors： V PK,J R,C T FS,K T A,S Keri R,Varughese S,Balappa Somappa S

更新日期：2017-11-01 00:00:00

abstract：:Phosphodiesterase type 5 (PDE-5) is an important enzyme involved in the hydrolysis of cyclic guanosine monophosphate (cGMP) to guanosine monophosphate (GMP). The inhibition of this protein leads to the accumulation of cGMP in cells with various biological and therapeutic effects. Several PDE-5 inhibitors exist, with T...

journal_title：Chemical biology & drug design

authors： Pires de Oliveira I,Lescano CH,De Nucci G

更新日期：2019-04-01 00:00:00

abstract：:The chemokines and their receptors play a key role in immune and inflammatory responses by promoting recruitment and activation of different subpopulations of leukocytes. The membrane receptor CXCR3 binds three chemokines, CXCL9, CXCL10, and CXCL11, and its involvement is recognized in many inflammatory diseases and c...

journal_title：Chemical biology & drug design

authors： Palladino P,Portella L,Colonna G,Raucci R,Saviano G,Rossi F,Napolitano M,Scala S,Castello G,Costantini S

更新日期：2012-08-01 00:00:00

abstract：:Methoxy-substituted chalcones, 3 were obtained using simple, efficient method from 2-naphtylethanone, 1 and aromatic aldehydes, 2. The in vitro cytotoxicity activities of the chalcones against a panel of three human cancer cell lines were explored. The tested compounds were found to possess significant cytotoxic activ...

journal_title：Chemical biology & drug design

authors： Ethiraj KR,Aranjani JM,Khan FR

更新日期：2013-12-01 00:00:00

abstract：:A novel series of quinolone imidazoles as new type of antimicrobial agents were synthesized. Most compounds exhibited good bioactivities especially against MRSA even superior to reference drugs. They induced bacterial resistance more slowly than clinical drugs and gave low cytotoxicity to human cells. The pKa values o...

journal_title：Chemical biology & drug design

authors： Zhang L,Kumar KV,Rasheed S,Geng RX,Zhou CH

更新日期：2015-10-01 00:00:00

abstract：:We applied a novel molecular descriptor, three-dimensional biologically relevant spectrum (BRS-3D), in subtype selectivity prediction of dopamine receptor (DR) ligands. BRS-3D is a shape similarity profile calculated by superimposing the objective compounds against 300 template ligands from sc-PDB. First, we construct...

journal_title：Chemical biology & drug design

authors： Kuang ZK,Feng SY,Hu B,Wang D,He SB,Kong DX

更新日期：2016-12-01 00:00:00

abstract：:Activity cliffs are formed by structurally similar compounds having large potency differences. Their study is a focal point of SAR analysis. We present a first systematic survey of single- and multitarget activity cliffs contained in currently available bioactive compounds. Approximately 12% of all active compounds we...

journal_title：Chemical biology & drug design

authors： Wassermann AM,Dimova D,Bajorath J

更新日期：2011-08-01 00:00:00

abstract：:The design and evaluation of structural key-type fingerprints is reported that consist of only 10-30 substructures isolated from randomly generated fragment populations of different classes of active compounds. To identify minimal sets of fragments that carry substantial compound class-specific information, fragment f...

journal_title：Chemical biology & drug design

authors： Hu Y,Lounkine E,Batista J,Bajorath J

更新日期：2008-11-01 00:00:00

abstract：:Dimethoxycurcumin (Dimc), a synthetic analogue of curcumin, that has been reported to exhibit better in vivo stability and anti-tumour activity, was investigated for its interaction with DNA, employing spectroscopic methods based on absorption, fluorescence, circular dichroism (CD), ethidium bromide (EtBr) competitive...

journal_title：Chemical biology & drug design

authors： Kunwar A,Simon E,Singh U,Chittela RK,Sharma D,Sandur SK,Priyadarsini IK

更新日期：2011-04-01 00:00:00

abstract：:Relationships between ligand binding and the shapes of the binding sites in families of homologous enzymes are investigated by comparing matrices of distances between key binding site atoms. Multiple linear regression is used to help identify key distances that influence ligand binding affinity. In order to illustrate...

journal_title：Chemical biology & drug design

authors： Tanramluk D,Schreyer A,Pitt WR,Blundell TL

更新日期：2009-07-01 00:00:00

abstract：:The TATA-binding protein (TBP) is a central transcription factor in eukaryotes that interacts with a large number of different transcription factors; thus, affecting these interactions will be lethal for any living being. In this work, we present the first structural and dynamic computational study of the surface prop...

journal_title：Chemical biology & drug design

authors： Santiago Á,Razo-Hernández RS,Pastor N

更新日期：2020-01-01 00:00:00

abstract：:We report the first account of a comparative analysis of the binding affinities of nine FDA-approved drugs against subtype B as well as the South African subtype C HIV PR (C-SA). A standardized protocol was used to generate the inhibitor/C-SA PR complexes with the relative positions of the inhibitors taken from the co...

journal_title：Chemical biology & drug design

authors： Ahmed SM,Kruger HG,Govender T,Maguire GE,Sayed Y,Ibrahim MA,Naicker P,Soliman ME

更新日期：2013-02-01 00:00:00

abstract：:Selective blockade of the serotonin 5-HT(2A) receptor is a useful therapeutic approach for a number of disorders, including schizophrenia, insomnia and ischaemic heart disease. A series of aporphines were docked into a homology model of the rat 5-HT(2A) receptor using AutoDock. Selected compounds with high in silico b...

journal_title：Chemical biology & drug design

authors： Munusamy V,Yap BK,Buckle MJ,Doughty SW,Chung LY

更新日期：2013-02-01 00:00:00

abstract：:Over the past decade, rapid development in biological and chemical technologies such as high-throughput screening, parallel synthesis, has been significantly increased the amount of data, which requires the creation and the integration of new analytical methods, especially deep learning models. Recently, there is an i...

journal_title：Chemical biology & drug design

authors： Bouhedjar K,Boukelia A,Khorief Nacereddine A,Boucheham A,Belaidi A,Djerourou A

更新日期：2020-09-01 00:00:00

abstract：:EGFR is a well-established therapeutic target of clinical relevance in cancer. However, acquisition of secondary mutation (T790M) makes first-generation inhibitors ineffective. Therefore, to circumvent the problem of resistance, new T790M/L858R (TMLR) double mutant inhibitors are required. In this study, fragment-base...

journal_title：Chemical biology & drug design

authors： Fatima S,Pal D,Agarwal SM

更新日期：2019-07-01 00:00:00

abstract：:A strategy for developing accurate quantitative structure-activity relationship models enabling predictions of biological properties, when suitable knowledge concerning both ligands and biological target is available, was tested on a data set where molecules are characterized by high structural diversity. Such a strat...

journal_title：Chemical biology & drug design

authors： Coi A,Massarelli I,Saraceno M,Carli N,Testai L,Calderone V,Bianucci AM

更新日期：2009-10-01 00:00:00

abstract：:A fullerene-isoniazid conjugate has been synthesized by 1, 3 dipolar cycloaddition reaction of fullerene (C(60)) with isonicotinic acid (4-formyl-benzylidene) hydrazide and N-methylglycine. The identity and purity of the compound was confirmed by elemental analysis, (1)H NMR, (13)C NMR and MALDI-TOF mass spectral anal...

journal_title：Chemical biology & drug design

authors： Kumar A,Patel G,Menon SK

更新日期：2009-05-01 00:00:00

abstract：:Human serum albumin (HSA) is the most abundant protein in plasma, which plays a central role in drug pharmacokinetics because most compounds bound to HSA in blood circulation. To understand binding characterization of non-steroidal anti-inflammatory drugs to HSA, we resolved the structure of diclofenac and HSA complex...

journal_title：Chemical biology & drug design

authors： Zhang Y,Lee P,Liang S,Zhou Z,Wu X,Yang F,Liang H

更新日期：2015-11-01 00:00:00

abstract：:High-throughput screening is utilized by pharmaceutical researchers and, increasingly, academic investigators to identify agents that act upon enzymes, receptors, and cellular processes. Screening hits include molecules that specifically bind the target and a greater number of non-specific compounds. It is necessary t...

journal_title：Chemical biology & drug design

authors： Miller JR,Thanabal V,Melnick MM,Lall M,Donovan C,Sarver RW,Lee DY,Ohren J,Emerson D

更新日期：2010-05-01 00:00:00

abstract：:Bioassay-guided fractionation of Terminalia bentzoe L. leaves methanol extract identified the known triterpene oleanolic acid (1) as its major breast cancer cell migration inhibitor. Further chemical optimization afforded five new (9-12 and 15) and seven known (4-8, 13, and 14) semisynthetic analogues. All compounds w...

journal_title：Chemical biology & drug design

authors： Elsayed HE,Akl MR,Ebrahim HY,Sallam AA,Haggag EG,Kamal AM,El Sayed KA

更新日期：2015-02-01 00:00:00