Mathematical Nanotoxicoproteomics: Quantitative Characterization of Effects of Multi-walled Carbon Nanotubes (MWCNT) and TiO2 Nanobelts (TiO2-NB) on Protein Expression Patterns in Human Intestinal Cells.

abstract：:The role of molecular topology (MT) in the design and selection of new drugs is discussed. After an overview of the different in silico molecular design current technologies, the QSAR analysis is dealt in detail with particular emphasis in the use of topological indices as molecular descriptors. The results of the app...

journal_title：Current computer-aided drug design

authors： Gálvez J,García-Doménech R

更新日期：2010-12-01 00:00:00

abstract：:Diabetes accounts for high mortality rate worldwide affecting million of lives annually. Global prevalence of diabetes and its rising frequency makes it a key area of research in drug discovery programs. The research article describes the development of quantitative structure activity relationship model against PPARγ,...

journal_title：Current computer-aided drug design

authors： Tiwari P,Sharma P,Khan F,Sangwan NS,Mishra BN,Sangwan RS

更新日期：2015-01-01 00:00:00

abstract：AIM:The aim of the study was to find out the role of auranofin as a promising broad spectrum antibacterial agent. METHODS:In-vitro assays (Percentage growth retardation, Bacterial growth kinetics, Biofilm formation assay) and In-silico study (Molegro virtual docker (MVD) version 6.0 and Molecular operating environment...

journal_title：Current computer-aided drug design

authors： Sharma N,Singh A,Sharma R,Kumar A

更新日期：2020-07-17 00:00:00

abstract：BACKGROUND:Human African trypanosomiasis is a fatal disease prevalent in approximately 36 sub-Saharan countries. Emerging reports of drug resistance in Trypanosoma brucei are a serious cause of concern as only limited drugs are available for the treatment of the disease. Pteridine reductase is an enzyme of Trypanosoma ...

journal_title：Current computer-aided drug design

authors： Shamshad H,Hafiz A,Althagafi II,Saeed M,Mirza AZ

更新日期：2020-01-01 00:00:00

abstract：BACKGROUND:Inhibition of penicillin binding protein 2A (PBP2A) represents a sound drug design strategy in combatting Methicillin resistant Staphylococcus aureus (MRSA). Considering the urgent need for effective antimicrobials in combatting MRSA infections, we have developed a statistically robust ensemble of molecular ...

journal_title：Current computer-aided drug design

authors： Ogunleye AJ,Eniafe GO,Inyang OK,Adewumi B,Omotuyi OI

更新日期：2018-01-01 00:00:00

abstract：:Recent studies have demonstrated several biological activities of curcumin with therapeutic potential against Alzheimer's disease, among them the inhibition of the enzyme acetylcholinesterase (AChE). Aiming at identifying the chemical features relevant for this activity, the inhibition of curcumin and a set of 7 deriv...

journal_title：Current computer-aided drug design

authors： Tello-Franco V,Lozada-García MC,Soriano-García M

更新日期：2013-06-01 00:00:00

abstract：:Interrelated Two-way Clustering (ITC) is an unsupervised clustering method developed to divide samples into two groups in gene expression data obtained through microarrays, selecting important genes simultaneously in the process. This has been found to be a better approach than conventional clustering methods like K-m...

journal_title：Current computer-aided drug design

authors： Majumdar S,Basak SC,Grunwald GD

更新日期：2013-12-01 00:00:00

abstract：BACKGROUND:Gefitinib (lressa) is the most prescribed drug, highly effective to treat nonsmall cell lung cancer; primarily it was considered that targeted therapy is a kinase inhibitor. The nonsmall cell lung cancer is caused by mutation in the Epithelial Growth Factor Receptor (EGFR) gene. Iressa works by blocking the ...

journal_title：Current computer-aided drug design

authors： Reddy PS,Lokhande KB,Nagar S,Reddy VD,Murthy PS,Swamy KV

更新日期：2018-01-01 00:00:00

abstract：INTRODUCTION:Acetyl-CoA Carboxylases (ACC) have been an important target for the therapy of metabolic syndrome, such as obesity, hepatic steatosis, insulin resistance, dyslipidemia, non-alcoholic fatty liver disease (NAFLD), non-alcoholic steatohepatitis (NASH), type 2 diabetes (T2DM), and some other diseases. METHODS...

journal_title：Current computer-aided drug design

authors： Zhou WN,Zhang YM,Qiao X,Pan J,Yin LF,Zhu L,Zhao JN,Lu S,Lu T,Chen YD,Liu HC

更新日期：2019-01-01 00:00:00

abstract：:3D pharmacophore modeling is an important computational methodology for ligand-enzyme binding interactions in drug discovery. More specifically, a consensus pharmacophore model derived from diverse ligands is a key determinant upon which the prediction power of computational models is based for designing novel ligands...

journal_title：Current computer-aided drug design

authors： Shen L,Huang H,Makriyannis A,Fisher LS

更新日期：2012-12-01 00:00:00

abstract：:The apparently paradoxical lack of correlation between the huge increase in the discovery of new potential drug targets made possible by the post-genomic sciences and new drugs development has stimulated many different interpretations. Here we illustrate the general principle of redundancy of biological pathways on ha...

journal_title：Current computer-aided drug design

authors： Tun K,Menghini M,D'Andrea L,Dhar P,Tanaka H,Giuliani A

更新日期：2011-09-01 00:00:00

abstract：:The paper is an attempt for QSAR modeling based on topological, electrostatic, quantum chemical, constitutional, geometrical and physicochemical indices computed from the structures of 59 set of synthesized chalcone derivatives tested for the cell cycle inhibition of mitotic G2/M phase using multiple linear regression...

journal_title：Current computer-aided drug design

authors： Nandi S,Bagchi MC

更新日期：2015-01-01 00:00:00

abstract：:The design of inhibitors specific for one relevant carbonic anhydrase isozyme is the major challenge in the new therapeutic agents development. Comparative computational chemical structure and biological activity relationship studies on a series of carbonic anhydrase II inhibitors, benzenesulfonamide derivatives, bear...

journal_title：Current computer-aided drug design

authors： Raškevičius V,Kairys V

更新日期：2015-01-01 00:00:00

abstract：BACKGROUND:The prevalence of multi-drug resistance S. aureus is one of the most challenging tasks for the treatment of nosocomial infections. Proteins and enzymes of peptidoglycan biosynthesis pathway are one among the well-studied targets, but many of the enzymes are unexplored as targets. MurE is one such enzyme feat...

journal_title：Current computer-aided drug design

authors： Zaveri K,Kiranmayi P

更新日期：2017-01-01 00:00:00

abstract：BACKGROUND:Quantitative structure-activity relationship (QSAR) models could provide both statistical significance and useful chemical insights for drug design. The QSAR method has found applications for predicting diverse properties of organic compounds, including antiviral activities, toxicities and biological activit...

journal_title：Current computer-aided drug design

authors： Pargolghasemi P,Hoseininezhad-Namin MS,Jadid AP

更新日期：2017-01-01 00:00:00

abstract：BACKGROUND:Virtual screening of candidate drug molecules using machine learning techniques plays a key role in pharmaceutical industry to design and discovery of new drugs. Computational classification methods can determine drug types according to the disease groups and distinguish approved drugs from withdrawn ones. ...

journal_title：Current computer-aided drug design

authors： Onay A,Onay M

更新日期：2020-01-01 00:00:00

abstract：:The QSAR and docking studies were performed on fifty seven steroids with binding affinities for corticosteroid-binding globulin (CBG) and eighty four steroids with binding affinities for sex hormone-binding globulin (SHBG). Since the steroidal compounds have binding affinity for both CBG and SHBG, multi-target QSAR ap...

journal_title：Current computer-aided drug design

authors： Nikolic K,Filipic S,Agbaba D

更新日期：2012-12-01 00:00:00

abstract：:The present work employs 152 benzene-carboxylic acid' esters having computed the toxicity within the range [2.251, 10.222] for fathead minnow fish (Pimephales promelas). Calibration set includes many pairs having very similar chemical structure, size, shape and hydrophilicity, but very different value of ECOSAR toxici...

journal_title：Current computer-aided drug design

authors： Tarko L,Putz MV,Ionascu C,Putz AM

更新日期：2014-01-01 00:00:00

abstract：:An important area of theoretical drug design research is quantitative structure activity relationship (QSAR) using structural invariants. The impetus for this research trend comes from various directions. Researchers in chemical documentation have searched for a set of invariants which will be more convenient than the...

journal_title：Current computer-aided drug design

authors： Nandi S,Bagchi MC

更新日期：2012-06-01 00:00:00

abstract：BACKGROUND:Thiadiazole not only acts as "hydrogen binding domain" and "two-electron donor system" but also as constrained pharmacophore. METHODS:The maleate salt of 2-((2-hydroxy-3-((4-morpholino-1, 2,5-thiadiazol-3-yl) oxy) propyl) amino)- 2-methylpropan-1-ol (TML-Hydroxy)(4) has been synthesized. This methodology in...

journal_title：Current computer-aided drug design

authors： Mali SN,Sawant S,Chaudhari HK,Mandewale MC

更新日期：2019-01-01 00:00:00

abstract：:Chemical and molecular graphs have fundamental applications in chemoinformatics, quantitative structureproperty relationships (QSPR), quantitative structure-activity relationships (QSAR), virtual screening of chemical libraries, and computational drug design. Chemoinformatics applications of graphs include chemical st...

journal_title：Current computer-aided drug design

authors： Ivanciuc O

更新日期：2013-06-01 00:00:00

abstract：BACKGROUND:The Non-Small Cell Lung Cancer (NSCLC) alone is responsible for the sovereignty of demises worldwide related to the other cancers.ROS1 is a receptor tyrosine kinase (RTK), eminently recognized as the stereotyped oncogenic driver. These RTKs trigger an array of physiological regulations via cellular signal tr...

journal_title：Current computer-aided drug design

authors： Adhikary R,Khandelwal R,Hussain T,Nayarisseri A,Singh SK

更新日期：2020-05-03 00:00:00

abstract：:The most common mechanism of the so-called multidrug resistance (MDR), is mainly associated with an over expression of P-glycoprotein (Pgp). It is an ATP-dependent transport protein that limits the intracellular accumulation of a variety of structurally unrelated compounds within various organs and normal tissues such...

journal_title：Current computer-aided drug design

authors： Vázquez RN,Camargo AB,Marchevsky EJ,Luco JM

更新日期：2014-01-01 00:00:00

abstract：BACKGROUND:Chemotherapy and radiotherapy have negative effects on normal tissues and they are very expensive and lengthy treatments. These disadvantages have recently attracted researchers to the new methods that specifically affect cancerous tissues and have lower damage to normal tissues. One of these methods is the ...

journal_title：Current computer-aided drug design

authors： Siahmazgi MG,Khalili MAN,Ahmadpour F,Khodadadi S,Zeinoddini M

更新日期：2020-01-01 00:00:00

abstract：:Leflunomide (LFM) and its active metabolite, teriflunomide (TFM), have drawn a lot of attention for their anticancer activities, treatment of rheumatoid arthritis and malaria due to their capability to inhibit dihydroorotate dehydrogenase (DHODH) and Plasmodium falciparum dihydroorotate dehydrogenase (PfDHODH) enzyme....

journal_title：Current computer-aided drug design

authors： Heidarian R,Zahedi-Tabrizi M

更新日期：2020-05-27 00:00:00

abstract：BACKGROUND:Trypanosoma brucei (T. brucei) is the cause of the deadly human African trypanosomiasis (HAT) with a case fatality ratio of 10%. OBJECTIVE:Targeting the essential Trypanosomal glucose metabolism pathway through the inhibition of phosphoglycerate kinase (PGK) and glyceraldehyde-3-phosphate dehydrogenase (GAP...

journal_title：Current computer-aided drug design

authors： Ogunleye AJ,Olaolu OS,Ibrahim NB,James AA

更新日期：2020-07-22 00:00:00

abstract：:A new mathematical approach is proposed in the definition of molecular descriptors (MDs) based on the application of information theory concepts. This approach stems from a new matrix representation of a molecular graph (G) which is derived from the generalization of an incidence matrix whose row entries correspond to...

journal_title：Current computer-aided drug design

authors： Barigye SJ,Marrero-Ponce Y,Santiago OM,López YM,Pérez-Giménez F,Torrens F

更新日期：2013-06-01 00:00:00

abstract：:The first step in the process of drug development is to determine those lead compounds that demonstrate significant biological activity with regard to a target protein. Because this process is often costly and time consuming, there is a need to develop efficient methodologies for the generation of lead compounds for p...

journal_title：Current computer-aided drug design

authors： Funatsu K,Miyao T,Arakawa M

更新日期：2011-03-01 00:00:00

abstract：:For three random splits, one-variable models of oximes reactivation of sarin inhibited acetylcholinesterase (logarithm of the AChE reactivation percentage by oximes with concentration of 0.001 M) have been calculated with CORAL software. The total number of considered oximes was 42. Simplified molecular input line ent...

journal_title：Current computer-aided drug design

authors： Veselinović AM,Veselinović JB,Toropov AA,Toropova AP,Nikolić GM

更新日期：2014-11-26 00:00:00

abstract：:As crucial members of the G-protein coupled receptor (GPCR) superfamily, alpha (1)-adrenergic receptors (alpha(1)-ARs) are recognized to intervene the actions of endogenous catecholamines such as norepinephrine and epinephrine. So far three distinct alpha(1)-AR subtypes, alpha(1A), alpha(1B) and alpha(1D), have been c...

journal_title：Current computer-aided drug design

authors： Du L,Li M

更新日期：2010-09-01 00:00:00