LIVIVO - Search results -

Search results

Result 1 - 10 of total 92

Search options

Article ; Online: Molecular Insights into Agonist/Antagonist Effects on Macromolecules Involved in Human Disease Mechanisms.

Selvaraj, Chandrabose / Sakkiah, Sugunadevi / Dinesh, Dhurvas Chandrasekaran

Current molecular pharmacology

2022 Volume 15, Issue 2, Page(s) 263–264

MeSH term(s)	Humans ; Protein Conformation
Language	English
Publishing date	2022-05-23
Publishing country	United Arab Emirates
Document type	Editorial
ISSN	1874-4702
ISSN (online)	1874-4702
DOI	10.2174/1874467215999220317164522
Database	MEDical Literature Analysis and Retrieval System OnLINE

Order via subito

This service is chargeable due to the Delivery terms set by subito. Orders including an article and supplementary material will be classified as separate orders. In these cases, fees will be demanded for each order.

Inter-library loan at ZB MED

Your chosen title can be delivered directly to ZB MED Cologne location if you are registered as a user at ZB MED Cologne.

Article: Editorial: Novel Therapeutic Interventions Against Infectious Diseases: COVID-19.

Sakkiah, Sugunadevi / Singh, Brijesh Kumar / Lee, Keun Woo / Selvaraj, Chandrabose

Frontiers in pharmacology

2022 Volume 13, Page(s) 852078

Language	English
Publishing date	2022-03-14
Publishing country	Switzerland
Document type	Editorial
ZDB-ID	2587355-6
ISSN	1663-9812
ISSN	1663-9812
DOI	10.3389/fphar.2022.852078
Database	MEDical Literature Analysis and Retrieval System OnLINE

Order via subito

Article ; Online: Exploring a potential allosteric inhibition mechanism in the motor domain of human Eg-5.

Nagarajan, Shanthi / Sakkiah, Sugunadevi

Journal of biomolecular structure & dynamics

2018 Volume 37, Issue 9, Page(s) 2394–2403

Abstract: Kinesin-5 (Eg-5), microtubule motor protein, is one of the emerging drug targets in cancer research. Several inhibitors have been reported to bind the hEg-5 "motor domain" in two different locations that are potentially allosteric. Interestingly, the ... ...

Abstract	Kinesin-5 (Eg-5), microtubule motor protein, is one of the emerging drug targets in cancer research. Several inhibitors have been reported to bind the hEg-5 "motor domain" in two different locations that are potentially allosteric. Interestingly, the crystal structure of Eg-5 bound to benzimidazole unveils two chemically different allosteric pockets (PDB ID: 3ZCW). The allosteric modulators inhibit Eg-5 activity by causing conformational changes that affect nucleotide turnover rate. In the present work, three allosteric inhibitors were simulated along with the substrate nucleotides (ADP and ATP) to capture conformation changes induced by the allosteric inhibitors. To analyze the allosteric inhibition mechanism, we used dynamics cross-correlation, principal component analysis (PCA), and enthalpic calculations. The loop L5 interaction is determined by the type of substrate bind at the nucleotide binding site. The SW-II flexibility increased upon dual allosteric inhibition by SB-743921 and 6a. The ionic interaction between R221-E116 is observed only in the presence of two allosteric inhibitors. Also, we noticed that the α2/α3 helical orientation is responsible for the SW-1 loop position and substrate binding. Our simulation data suggest the critical chemical features required to block the motor domain by the allosteric inhibitors. The results summarized in this work will help the researchers to design better therapeutic agents targeting hEg-5. Communicated by Ramaswamy H. Sarma.
MeSH term(s)	Adenosine Diphosphate/chemistry ; Adenosine Diphosphate/metabolism ; Adenosine Triphosphate/chemistry ; Adenosine Triphosphate/metabolism ; Allosteric Regulation ; Benzamides/chemistry ; Benzamides/metabolism ; Binding Sites ; Chromones/chemistry ; Chromones/metabolism ; Humans ; Kinesin/antagonists & inhibitors ; Kinesin/chemistry ; Kinesin/metabolism ; Molecular Dynamics Simulation ; Protein Binding ; Protein Conformation ; Substrate Specificity ; Thermodynamics
Chemical Substances	Benzamides ; Chromones ; SB 743921 ; Adenosine Diphosphate (61D2G4IYVH) ; Adenosine Triphosphate (8L70Q75FXE) ; Kinesin (EC 3.6.4.4)
Language	English
Publishing date	2018-11-13
Publishing country	England
Document type	Journal Article
ZDB-ID	49157-3
ISSN	1538-0254 ; 0739-1102
ISSN (online)	1538-0254
ISSN	0739-1102
DOI	10.1080/07391102.2018.1486229
Database	MEDical Literature Analysis and Retrieval System OnLINE

In stock of ZB MED Cologne/Königswinter

Zs.A 2093: Show issues

Location:
Je nach Verfügbarkeit (siehe Angabe bei Bestand)
bis Jg. 1994: Bestellungen von Artikeln über das Online-Bestellformular
Jg. 1995 - 2021: Lesesall (1.OG)
ab Jg. 2022: Lesesaal (EG)

Order via subito

Details ▾
- See ZB MED holdings
- Order with fees

Article: Nanomaterial Databases: Data Sources for Promoting Design and Risk Assessment of Nanomaterials.

Ji, Zuowei / Guo, Wenjing / Sakkiah, Sugunadevi / Liu, Jie / Patterson, Tucker A / Hong, Huixiao

Nanomaterials (Basel, Switzerland)

2021 Volume 11, Issue 6

Abstract: Nanomaterials have drawn increasing attention due to their tunable and enhanced physicochemical and biological performance compared to their conventional bulk materials. Owing to the rapid expansion of the nano-industry, large amounts of data regarding ... ...

Abstract	Nanomaterials have drawn increasing attention due to their tunable and enhanced physicochemical and biological performance compared to their conventional bulk materials. Owing to the rapid expansion of the nano-industry, large amounts of data regarding the synthesis, physicochemical properties, and bioactivities of nanomaterials have been generated. These data are a great asset to the scientific community. However, the data are on diverse aspects of nanomaterials and in different sources and formats. To help utilize these data, various databases on specific information of nanomaterials such as physicochemical characterization, biomedicine, and nano-safety have been developed and made available online. Understanding the structure, function, and available data in these databases is needed for scientists to select appropriate databases and retrieve specific information for research on nanomaterials. However, to our knowledge, there is no study to systematically compare these databases to facilitate their utilization in the field of nanomaterials. Therefore, we reviewed and compared eight widely used databases of nanomaterials, aiming to provide the nanoscience community with valuable information about the specific content and function of these databases. We also discuss the pros and cons of these databases, thus enabling more efficient and convenient utilization.
Language	English
Publishing date	2021-06-18
Publishing country	Switzerland
Document type	Journal Article ; Review
ZDB-ID	2662255-5
ISSN	2079-4991
ISSN	2079-4991
DOI	10.3390/nano11061599
Database	MEDical Literature Analysis and Retrieval System OnLINE

Order via subito

Article ; Online: Machine Learning Models for Predicting Cytotoxicity of Nanomaterials.

Ji, Zuowei / Guo, Wenjing / Wood, Erin L / Liu, Jie / Sakkiah, Sugunadevi / Xu, Xiaoming / Patterson, Tucker A / Hong, Huixiao

Chemical research in toxicology

2022 Volume 35, Issue 2, Page(s) 125–139

Abstract: The wide application of nanomaterials in consumer and medical products has raised concerns about their potential adverse effects on human health. Thus, more and more biological assessments regarding the toxicity of nanomaterials have been performed. ... ...

Abstract	The wide application of nanomaterials in consumer and medical products has raised concerns about their potential adverse effects on human health. Thus, more and more biological assessments regarding the toxicity of nanomaterials have been performed. However, the different ways the evaluations were performed, such as the utilized assays, cell lines, and the differences of the produced nanoparticles, make it difficult for scientists to analyze and effectively compare toxicities of nanomaterials. Fortunately, machine learning has emerged as a powerful tool for the prediction of nanotoxicity based on the available data. Among different types of toxicity assessments, nanomaterial cytotoxicity was the focus here because of the high sensitivity of cytotoxicity assessment to different treatments without the need for complicated and time-consuming procedures. In this review, we summarized recent studies that focused on the development of machine learning models for prediction of cytotoxicity of nanomaterials. The goal was to provide insight into predicting potential nanomaterial toxicity and promoting the development of safe nanomaterials.
MeSH term(s)	Cell Line ; Cell Survival/drug effects ; Humans ; Machine Learning ; Nanostructures/adverse effects
Language	English
Publishing date	2022-01-14
Publishing country	United States
Document type	Journal Article ; Research Support, Non-U.S. Gov't ; Research Support, U.S. Gov't, Non-P.H.S. ; Review
ZDB-ID	639353-6
ISSN	1520-5010 ; 0893-228X
ISSN (online)	1520-5010
ISSN	0893-228X
DOI	10.1021/acs.chemrestox.1c00310
Database	MEDical Literature Analysis and Retrieval System OnLINE

In stock of ZB MED Cologne/Königswinter

Zs.A 2320: Show issues

Location:
Je nach Verfügbarkeit (siehe Angabe bei Bestand)
bis Jg. 1994: Bestellungen von Artikeln über das Online-Bestellformular
Jg. 1995 - 2021: Lesesall (2.OG)
ab Jg. 2022: Lesesaal (EG)

Order via subito

Details ▾
- See ZB MED holdings
- Order with fees

Article ; Online: Nanomaterial Databases

Zuowei Ji / Wenjing Guo / Sugunadevi Sakkiah / Jie Liu / Tucker A. Patterson / Huixiao Hong

Nanomaterials, Vol 11, Iss 1599, p

Data Sources for Promoting Design and Risk Assessment of Nanomaterials

2021 Volume 1599

Abstract	Nanomaterials have drawn increasing attention due to their tunable and enhanced physicochemical and biological performance compared to their conventional bulk materials. Owing to the rapid expansion of the nano-industry, large amounts of data regarding the synthesis, physicochemical properties, and bioactivities of nanomaterials have been generated. These data are a great asset to the scientific community. However, the data are on diverse aspects of nanomaterials and in different sources and formats. To help utilize these data, various databases on specific information of nanomaterials such as physicochemical characterization, biomedicine, and nano-safety have been developed and made available online. Understanding the structure, function, and available data in these databases is needed for scientists to select appropriate databases and retrieve specific information for research on nanomaterials. However, to our knowledge, there is no study to systematically compare these databases to facilitate their utilization in the field of nanomaterials. Therefore, we reviewed and compared eight widely used databases of nanomaterials, aiming to provide the nanoscience community with valuable information about the specific content and function of these databases. We also discuss the pros and cons of these databases, thus enabling more efficient and convenient utilization.
Keywords	nanomaterial ; database ; physicochemical property ; bioactivity ; characterization ; Chemistry ; QD1-999
Subject code	028
Language	English
Publishing date	2021-06-01T00:00:00Z
Publisher	MDPI AG
Document type	Article ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

Full text online

Full text

Inter-library loan at ZB MED

Your chosen title can be delivered directly to ZB MED Cologne location if you are registered as a user at ZB MED Cologne.

Article: BPA Replacement Compounds: Current Status and Perspectives

Ji, Zuowei / Liu, Jie / Sakkiah, Sugunadevi / Guo, Wenjing / Hong, Huixiao

ACS sustainable chemistry & engineering. 2021 Feb. 01, v. 9, no. 6

2021

Abstract: Since growing evidence has manifested that bisphenol A (BPA) may adversely affect human health, numerous BPA replacement compounds have been gradually introduced into the industry. Although BPA replacement compounds have been detected in various ... ...

Abstract	Since growing evidence has manifested that bisphenol A (BPA) may adversely affect human health, numerous BPA replacement compounds have been gradually introduced into the industry. Although BPA replacement compounds have been detected in various environmental media, foodstuffs, and human biological samples, investigations on their health effects and the underlying mechanisms are scarce. The present perspective outlines the current status of knowledge on the occurrence of BPA replacement compounds and also the associations between their exposure and adverse health outcomes, including endocrine disruption, reproduction problems, development abnormity, metabolic diseases, and other health effects. The mechanisms underlying the toxicity of BPA replacement compounds may be explained by their chemical properties, such as induction of oxidative stress, interactions with estrogen receptors, and regulations of gene expression. Nevertheless, further analysis on these novel BPA replacement compounds regarding human health is still required in order to fill the knowledge gaps and promote their better applications.
Keywords	bisphenol A ; estrogens ; green chemistry ; human health ; humans ; industry ; oxidative stress ; reproduction ; toxicity
Language	English
Dates of publication	2021-0201
Size	p. 2433-2446.
Publishing place	American Chemical Society
Document type	Article
Note	NAL-AP-2-clean
ISSN	2168-0485
DOI	10.1021/acssuschemeng.0c09276
Database	NAL-Catalogue (AGRICOLA)

Order via subito

Inter-library loan at ZB MED

Your chosen title can be delivered directly to ZB MED Cologne location if you are registered as a user at ZB MED Cologne.

Article ; Online: Development of a Nicotinic Acetylcholine Receptor nAChR α7 Binding Activity Prediction Model.

Sakkiah, Sugunadevi / Leggett, Carmine / Pan, Bohu / Guo, Wenjing / Valerio, Luis G / Hong, Huixiao

Journal of chemical information and modeling

2020 Volume 60, Issue 4, Page(s) 2396–2404

Abstract: Despite the well-known adverse health effects associated with tobacco use, addiction to nicotine found in tobacco products causes difficulty in quitting among users. Nicotinic acetylcholine receptors (nAChRs) are the physiological targets of nicotine and ...

Abstract	Despite the well-known adverse health effects associated with tobacco use, addiction to nicotine found in tobacco products causes difficulty in quitting among users. Nicotinic acetylcholine receptors (nAChRs) are the physiological targets of nicotine and facilitate addiction to tobacco products. The nAChR-α7 subtype plays an important role in addiction; therefore, predicting the binding activity of tobacco constituents to nAChR-α7 is an important component for assessing addictive potential of tobacco constituents. We developed an α7 binding activity prediction model based on a large training data set of 843 chemicals with human α7 binding activity data extracted from PubChem and ChEMBL. The model was tested using 1215 chemicals with rat α7 binding activity data from the same databases. Based on the competitive docking results, the docking scores were partitioned to the key residues that play important roles in the receptor-ligand binding. A decision forest was used to train the human α7 binding activity prediction model based on the partition of docking scores. Five-fold cross validations were conducted to estimate the performance of the decision forest models. The developed model was used to predict the potential human α7 binding activity for 5275 tobacco constituents. The human α7 binding activity data for 84 of the 5275 tobacco constituents were experimentally measured to confirm and empirically validate the prediction results. The prediction accuracy, sensitivity, and specificity were 64.3, 40.0, and 81.6%, respectively. The developed prediction model of human α7 may be a useful tool for high-throughput screening of potential addictive tobacco constituents.
MeSH term(s)	Animals ; Nicotine ; Protein Binding ; Rats ; Receptors, Nicotinic/metabolism ; Nicotiana ; alpha7 Nicotinic Acetylcholine Receptor/metabolism
Chemical Substances	Receptors, Nicotinic ; alpha7 Nicotinic Acetylcholine Receptor ; Nicotine (6M3C89ZY6R)
Language	English
Publishing date	2020-03-24
Publishing country	United States
Document type	Journal Article ; Research Support, U.S. Gov't, Non-P.H.S. ; Research Support, U.S. Gov't, P.H.S.
ZDB-ID	190019-5
ISSN	1549-960X ; 0095-2338
ISSN (online)	1549-960X
ISSN	0095-2338
DOI	10.1021/acs.jcim.0c00139
Database	MEDical Literature Analysis and Retrieval System OnLINE

In stock of ZB MED Cologne/Königswinter

Zs.A 1230: Show issues

Location:
Je nach Verfügbarkeit (siehe Angabe bei Bestand)
bis Jg. 1994: Bestellungen von Artikeln über das Online-Bestellformular
Jg. 1995 - 2021: Lesesall (1.OG)
ab Jg. 2022: Lesesaal (EG)

Order via subito

Details ▾
- See ZB MED holdings
- Order with fees

Article ; Online: Identification of Epidemiological Traits by Analysis of SARS-CoV-2 Sequences.

Pan, Bohu / Ji, Zuowei / Sakkiah, Sugunadevi / Guo, Wenjing / Liu, Jie / Patterson, Tucker A / Hong, Huixiao

Viruses

2021 Volume 13, Issue 5

Abstract: Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has caused the ongoing global COVID-19 pandemic that began in late December 2019. The rapid spread of SARS-CoV-2 is primarily due to person-to-person transmission. To understand the ... ...

Abstract	Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has caused the ongoing global COVID-19 pandemic that began in late December 2019. The rapid spread of SARS-CoV-2 is primarily due to person-to-person transmission. To understand the epidemiological traits of SARS-CoV-2 transmission, we conducted phylogenetic analysis on genome sequences from >54K SARS-CoV-2 cases obtained from two public databases. Hierarchical clustering analysis on geographic patterns in the resulting phylogenetic trees revealed a co-expansion tendency of the virus among neighboring countries with diverse sources and transmission routes for SARS-CoV-2. Pairwise sequence similarity analysis demonstrated that SARS-CoV-2 is transmitted locally and evolves during transmission. However, no significant differences were seen among SARS-CoV-2 genomes grouped by host age or sex. Here, our identified epidemiological traits provide information to better prevent transmission of SARS-CoV-2 and to facilitate the development of effective vaccines and therapeutics against the virus.
Language	English
Publishing date	2021-04-27
Publishing country	Switzerland
Document type	Journal Article ; Research Support, U.S. Gov't, Non-P.H.S. ; Research Support, Non-U.S. Gov't
ZDB-ID	2516098-9
ISSN	1999-4915 ; 1999-4915
ISSN (online)	1999-4915
ISSN	1999-4915
DOI	10.3390/v13050764
Database	MEDical Literature Analysis and Retrieval System OnLINE

Order via subito

Article ; Online: Molecular dynamics simulations and applications in computational toxicology and nanotoxicology.

Selvaraj, Chandrabose / Sakkiah, Sugunadevi / Tong, Weida / Hong, Huixiao

Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association

2017 Volume 112, Page(s) 495–506

Abstract: Nanotoxicology studies toxicity of nanomaterials and has been widely applied in biomedical researches to explore toxicity of various biological systems. Investigating biological systems through in vivo and in vitro methods is expensive and time taking. ... ...

Abstract	Nanotoxicology studies toxicity of nanomaterials and has been widely applied in biomedical researches to explore toxicity of various biological systems. Investigating biological systems through in vivo and in vitro methods is expensive and time taking. Therefore, computational toxicology, a multi-discipline field that utilizes computational power and algorithms to examine toxicology of biological systems, has gained attractions to scientists. Molecular dynamics (MD) simulations of biomolecules such as proteins and DNA are popular for understanding of interactions between biological systems and chemicals in computational toxicology. In this paper, we review MD simulation methods, protocol for running MD simulations and their applications in studies of toxicity and nanotechnology. We also briefly summarize some popular software tools for execution of MD simulations.
MeSH term(s)	Algorithms ; Animals ; Computational Biology ; DNA/chemistry ; Humans ; Molecular Dynamics Simulation ; Nanostructures/toxicity ; Nanotechnology ; Proteins/chemistry ; Software ; Toxicology
Chemical Substances	Proteins ; DNA (9007-49-2)
Language	English
Publishing date	2017-08-24
Publishing country	England
Document type	Journal Article ; Review
ZDB-ID	782617-5
ISSN	1873-6351 ; 0278-6915
ISSN (online)	1873-6351
ISSN	0278-6915
DOI	10.1016/j.fct.2017.08.028
Database	MEDical Literature Analysis and Retrieval System OnLINE

In stock of ZB MED Cologne/Königswinter

Zs.A 529: Show issues

Location:
Je nach Verfügbarkeit (siehe Angabe bei Bestand)
bis Jg. 1994: Bestellungen von Artikeln über das Online-Bestellformular
Jg. 1995 - 2021: Lesesall (1.OG)
ab Jg. 2022: Lesesaal (EG)

Order via subito

Details ▾
- See ZB MED holdings
- Order with fees

To top

More links

Kategorien

Order via subito

Inter-library loan at ZB MED

More links

Kategorien

Order via subito

More links

Kategorien

In stock of ZB MED Cologne/Königswinter

Order via subito

More links

Kategorien

Order via subito

More links

Kategorien

In stock of ZB MED Cologne/Königswinter

Order via subito

Full text online

More links

Kategorien

Inter-library loan at ZB MED

More links

Kategorien

Order via subito

Inter-library loan at ZB MED

More links

Kategorien

In stock of ZB MED Cologne/Königswinter

Order via subito

More links

Kategorien

Order via subito

More links

Kategorien

In stock of ZB MED Cologne/Königswinter

Order via subito