Design, synthesis, and evaluation of novel diphenyl ether derivatives against drug ‐susceptible and drug‐resistant strains of Mycobacterium tuberculosis
Twelve new compounds with diphenyl ether scaffold were designed and synthesized. Compounds6b showed better activity against drug ‐susceptible and drug‐resistant strains ofMycobacterium tuberculosis. All the compounds exhibited an acceptable safety profile in Vero and HepG2 cells. Compounds also demonstrated comparatively low logP. pKa study of the representative compounds showed that they are weak acids. Liver microsomal stability of the synthesized compounds confirmed their druggability. In our efforts to develop druggable diphenyl ethers as potential antitubercular agents, a series of novel diphenyl ether derivatives...
Source: Chemical Biology and Drug Design - November 28, 2018 Category: Biology Authors: Sidhartha S. Kar,
Varadaraj G. Bhat,
Vishnu P. Shenoy,
Indira Bairy,
G. Gautham Shenoy Tags: RESEARCH ARTICLE Source Type: research
Synthesis, anticancer activity and cytotoxicity of 7 ‐O‐β‐D‐galactosyl‐PEG‐epothilone B
This article is protected by copyright. All rights reserved. (Source: Chemical Biology and Drug Design)
Source: Chemical Biology and Drug Design - November 27, 2018 Category: Biology Authors: Shiyu Huang,
Gangliang Huang Tags: Research Article Source Type: research
Solid Phase Synthesis and Self ‐Assembly of Higher‐Order siRNAs and their Bioconjugates
This article is protected by copyright. All rights reserved. (Source: Chemical Biology and Drug Design)
Source: Chemical Biology and Drug Design - November 27, 2018 Category: Biology Authors: Christopher N. Cultrara,
Sunil Shah,
Stephen D. Kozuch,
Mayurbhai R. Patel,
David Sabatino Tags: Special Issue Article Source Type: research
Design, synthesis, molecular modelling, and in vitro evaluation of tricyclic coumarins against Trypanosoma cruzi
We describe the synthesis of tricyclic coumarins that were obtained via NHC organocatalysis and evaluation of their trypanocidal activity. Molecular docking studies against trypanosomal enzyme triosephosphate isomerase were carried out, and 10 compounds were found to be more active than the reference drug benznidazole. AbstractChagas disease is caused by infection with the parasite protozoanTrypanosoma cruzi and affects about 8 million people in 21 countries in Latin America. The main form of treatment of this disease is still based on the use of two drugs, benznidazole and nifurtimox, which both present low cure rates in ...
Source: Chemical Biology and Drug Design - November 27, 2018 Category: Biology Authors: Gleicekelly Silva Coelho,
Josimara Souza Andrade,
Viviane Flores Xavier,
Policarpo Ademar Sales Junior,
Barbara Caroline Rodrigues de Araujo,
K átia da Silva Fonseca,
Melissa Soares Caetano,
Silvane Maria Fonseca Murta,
Paula Melo Vieira,
Claudi Tags: RESEARCH ARTICLE Source Type: research
Determination of the binding mechanism of histone deacetylase inhibitors
This article contains a comprehensive collection of methods and protocols that enables the elucidation of the binding mechanism of inhibitors to histone deacetylases. All available equilibrium and kinetic data can be beneficially combined in a data analysis procedure called Integrated Global Fit analysis eventually yielding the most likely binding mechanism. AbstractThis article places its focus on methods and tools enabling the elucidation of the mechanism by which ligands, small molecule inhibitors or substrates, interact with zinc containing bacterial or human members of the histone deacetylase family (HDACs). These met...
Source: Chemical Biology and Drug Design - November 27, 2018 Category: Biology Authors: Franz ‐Josef Meyer‐Almes Tags: Special Issue Article Source Type: research
Characterization and regulation of MT1 ‐MMP cell surface‐associated activity
This article is protected by copyright. All rights reserved. (Source: Chemical Biology and Drug Design)
Source: Chemical Biology and Drug Design - November 27, 2018 Category: Biology Authors: Sonia Pahwa,
Manishabrata Bhowmick,
Sabrina Amar,
Jian Cao,
Alex Y. Strongin,
Rafael Fridman,
Stephen J. Weiss,
Gregg B. Fields Tags: Special Issue Article Source Type: research
Design, synthesis and antitrypanosomatid activities of 3,5 ‐diaryl‐isoxazole analogues based on neolignans veraguensin, grandisin and machilin G
In this work, sixteen 3,5 ‐diaryl‐isoxazole analogues based on neolignans veraguensin, grandisin and machilin G were synthesized, and biological activity was evaluated againstL. amazonensis, L. braziliensis andT. cruzi. AbstractUsing bioisosterism as a medicinal chemistry tool, 16 3,5 ‐diaryl‐isoxazole analogues of the tetrahydrofuran neolignans veraguensin, grandisin and machilin G were synthesized via 1,3‐dipolar cycloaddition reactions, with yields from 43% to 90%. Antitrypanosomatid activities were evaluated againstTrypanosoma cruzi, Leishmania (L.)amazonensis andLeishmania (V.)braziliensis. All compound...
Source: Chemical Biology and Drug Design - November 25, 2018 Category: Biology Authors: Ozild éia S. Trefzger,
Amarith R. das Neves,
Natália V. Barbosa,
Diego B. Carvalho,
Indiara C. Pereira,
Renata T. Perdomo,
Maria F. C. Matos,
Nidia C. Yoshida,
Massuo J. Kato,
Sérgio Albuquerque,
Carla C. P. Arruda,
Adriano C. M. Baroni Tags: RESEARCH ARTICLE Source Type: research
Molecular dynamic simulations of the catalytic subunit of calpains 1, 2, 5, and 10: Structural analysis with an aim toward drug design
Our atomistic simulations confirmed the importance of calcium ions for the structure of calpains and their functionality. With these models and their subsequent use in molecular docking, essential structural requirements were identified for the binding of ligands to the calpain catalytic site that provide useful information for the design of new selective calpain inhibitors. The results from this work are currently being completed with both calculations and experiments searching for new now ‐classical calpain selective inhibitors. Calpains are cysteine proteases involved in the development of several human chronic illnes...
Source: Chemical Biology and Drug Design - November 25, 2018 Category: Biology Authors: Antonio Romo ‐Mancillas,
Roselyn Lemus,
Raúl Pérez‐Estrada,
Francisco Kuribreña‐Romero de Terreros,
Lenin Domínguez‐Ramírez Tags: RESEARCH ARTICLE Source Type: research
Computational Methods and Tools to Predict Cytochrome P450 Metabolism for Drug Discovery
This article is protected by copyright. All rights reserved. (Source: Chemical Biology and Drug Design)
Source: Chemical Biology and Drug Design - November 24, 2018 Category: Biology Authors: Jonathan D Tyzack,
Johannes Kirchmair Tags: Review Source Type: research
A rapid method for estimation of the efficacy of potential antimicrobials in humans and animals by agar diffusion assay
We describe a simple agar diffusion assay, which can be used as a general method for the rapid detection of antimicrobial activity of drug candidates in animal or human blood plasma for the ultimate prediction of the efficacy of potential drugs prior to clinical trials. AbstractDrug resistance continues to challenge traditional antimicrobial drugs and limit their clinical utility. This requires us to continue our search for new drug candidates with novel mechanisms of action against infectious diseases. We now describe a simple agar diffusion assay, which can be used as a general method for the rapid detection of antimicro...
Source: Chemical Biology and Drug Design - November 23, 2018 Category: Biology Authors: Elena G. Salina,
Sean Ekins,
Vadim A. Makarov Tags: SPECIAL ISSUE ARTICLE Source Type: research
Cover Image
The cover image, a rotating multimedia painting by master artist Pierre H. Matisse, is based on the Research ArticleBlueprints for the Rational Design of Therapeutic Mutacin 1140 Variants by Johan A. Kers et al.,https://doi.org/10.1111/cbdd.13365. Molecular model design credit: Rudramani Pokhrel and Prem Chapagain (Florida International University). (Source: Chemical Biology and Drug Design)
Source: Chemical Biology and Drug Design - November 23, 2018 Category: Biology Authors: Johan A. Kers,
R. Eryl Sharp,
Sheela Muley,
Melissa Mayo,
Jeffrey Colbeck,
Yihui Zhu,
Anthony W. DeFusco,
Jae H. Park,
Martin Handfield Tags: COVER IMAGE Source Type: research
Issue Information
Chemical Biology&Drug Design, Volume 92, Issue 6, Page 1921-1923, December 2018. (Source: Chemical Biology and Drug Design)
Source: Chemical Biology and Drug Design - November 23, 2018 Category: Biology Tags: ISSUE INFORMATION Source Type: research
Suitability of MMGBSA for the Selection of Correct Ligand Binding Modes from Docking Results
This article is protected by copyright. All rights reserved. (Source: Chemical Biology and Drug Design)
Source: Chemical Biology and Drug Design - November 23, 2018 Category: Biology Authors: Mira Ahinko,
Sanna Niinivehmas,
Elmeri Jokinen,
Olli T. Pentik äinen Tags: Research Article Source Type: research
Rapid tools to gain insights into the interaction dynamics of new 8 ‐hydroxyquinolines with few fungal lines
Six novel 8 ‐hydroxyquinoline derivatives were synthesized and evaluated. In addition, this work has used tools to better evaluate the interaction of the most active derivatives with fungal cells. Compounds5a and5b showed interesting antimicrobial activity. The EC50 values obtained by combination of time ‐kill studies with mathematical model were similar to the minimal inhibitory concentration, which clarify the potential of these compounds.5a and5b are highly effective, nonirritant molecules and do not exhibit topical toxicity. AbstractThe combination of tools such as time ‐kill assay with subsequent application of ...
Source: Chemical Biology and Drug Design - November 19, 2018 Category: Biology Authors: Ang élica Rocha Joaquim,
Bruna Pippi,
Maycon Antonio de Cesare,
Débora Assumpção Rocha,
Roberta Taufer Boff,
Keli Jaqueline Staudt,
Thaís Carine Ruaro,
Aline Rigon Zimmer,
Bibiana Verlindo de Araújo,
Gustavo Pozza Silveira,
Andreza Francis Tags: SPECIAL ISSUE ARTICLE Source Type: research
Design, synthesis and biological evaluation of imidazo[1,2 ‐a]pyridine analogues or derivatives as anti‐helmintic drug
This article is protected by copyright. All rights reserved. (Source: Chemical Biology and Drug Design)
Source: Chemical Biology and Drug Design - November 14, 2018 Category: Biology Authors: Shiyang Zhou,
Guangying Chen,
Gangliang Huang Tags: Research Article Source Type: research
