QSAR Models for the Reactivation of Sarin Inhibited AChE by Quaternary Pyridinium Oximes Based on Monte Carlo Method.

abstract：BACKGROUND:Quantitative structure-activity relationship (QSAR) models can be used as a predictive tool for virtual screening of chemical libraries to identify novel drug candidates. The aims of this paper were to report the results of a study performed for descriptor selection, QSAR model development, and virtual scree...

journal_title：Current computer-aided drug design

authors： Ko GM,Garg R,Bailey BA,Kumar S

更新日期：2016-01-01 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classification methods can determine drug types according to the disease groups and distinguish approved drugs from withdrawn ones.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：INTRODUCTION:Mycobacterium tuberculosis has instigated a serious challenge toward the effective treatment of tuberculosis. The reoccurrence of the resistant strains of the disease to accessible drugs/medications has mandate for the development of more effective anti-tubercular agents with efficient activities. Time exp...

journal_title：Current computer-aided drug design

authors： Adeniji SE

更新日期：2020-06-25 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：INTRODUCTION:Machine Learning is a useful tool for the prediction of cell-penetration compounds as drug candidates. MATERIALS AND METHODS:In this study, we developed a novel method for predicting Cell-Penetrating Peptides (CPPs) membrane penetrating capability. For this, we used orthogonal encoding to encode amino aci...

journal_title：Current computer-aided drug design

authors： Tang J,Ning J,Liu X,Wu B,Hu R

更新日期：2019-01-01 00:00:00

abstract：BACKGROUND:Identification and development of new drug candidates to be used singly or in combination therapy is critical in anticancer research. In recent years, accumulating evidence encouraged us to investigate the anti-proliferative effects of a small and emerging phytochemical Wedelolactone (WDL) in estrogen-depend...

journal_title：Current computer-aided drug design

authors： Sarwar S,Amed T,Qazi NG,Yu JQ,Huq F

更新日期：2020-01-01 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：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：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: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：: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：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：AIM AND OBJECTIVE:Isoflavone phytoestrogens, which commonly present in natural plants, are closely related to human health. The combination of them with estrogen receptors in the body can play a more important role in the prevention and treatment of cardiovascular diseases, cancer, and menopausal diseases. This researc...

journal_title：Current computer-aided drug design

authors： Wang T,Liu Y,Zhuang X,Luan F,Zhao C

更新日期：2020-07-12 00:00:00

abstract：INTRODUCTION:Morbidity and mortality due to tuberculosis are rising steadily. Despite having efficient drugs and treatment protocols, microbial drug resistance often leads to treatment failure. Efforts to bring novel drugs to combat this menace are hampered by several issues including problems in gaining industry suppo...

journal_title：Current computer-aided drug design

authors： Kumar Muthyala MK,Jamullamudi RN,Sangeeta GPV,Kurre PN

更新日期：2018-01-01 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：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：: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

abstract：BACKGROUND:Kinase domain of VEGFR-2 displays conformational flexibility which leads to existence of two kinds of inhibitors viz. type I and type II inhibitors. They exhibit different binding modes and this necessitates the development of separate pharmacophore models for them. METHODS:The virtual screening study for d...

journal_title：Current computer-aided drug design

authors： Bhojwani HR,Joshi UJ

更新日期：2017-01-01 00:00:00

abstract：INTRODUCTION:Lung carcinoma is the most commonly cancer causing deaths throughout the world that mainly occurs due to smoking. Small cell lung cancer and Non-small cell lung cancer (NSCLC) are the two different types of Lung cancer. For the detection and classification of lung cancer, there are different techniques in ...

journal_title：Current computer-aided drug design

authors： Jain S

更新日期：2020-01-01 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：:PMD (p-menthane-3-8-diol) is an insect repellent that can be synthesized chemically or derived from a steam distillate residue of the leaves of lemon eucalyptus, Corymbia citriodora. It is one of the few natural product endorsed by the Center for Disease Control (USA) for topical application to protect against mosquit...

journal_title：Current computer-aided drug design

authors： Bhattacharjee AK

更新日期：2013-09-01 00:00:00

abstract：:Pakistan possesses a rich and vast source of natural products (NPs). Some of these secondary metabolites have been identified as potent therapeutic agents. However, the medicinal usage of most of these compounds has not yet been fully explored. The discoveries for new scaffolds of NPs as inhibitors of certain enzymes ...

journal_title：Current computer-aided drug design

authors： Mirza SB,Bokhari H,Fatmi MQ

更新日期：2015-01-01 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：AIM:To generate and validate predictive models for blood brain permeation (BBB) of CNS molecules using QSPR approach. BACKGROUND:Prediction of molecules crossing BBB remain a challenge in drug delivery. Predictive models are designed for evaluation of set of preclinical drugs which may serve as alternatives for determ...

journal_title：Current computer-aided drug design

authors： Dhavale RP,Choudhari PB,Bhatia MS

更新日期：2020-01-30 00:00:00

abstract：BACKGROUND:Mixed ligand-metal complexes are efficient chelating agents because of flexible donor ability. Mixed ligand complexes containing hetero atoms sulphur, nitrogen and oxygen have been probed for their biological significance. OBJECTIVE:Nine mixed ligand-metal complexes of 2-(butan-2-ylidene) hydrazinecarbothio...

journal_title：Current computer-aided drug design

authors： Khan T,Ahmad R,Azad I,Raza S,Joshi S,Khan AR

更新日期：2019-09-26 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：: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