An Integrated Multi-QSAR Modeling Approach for Designing Knoevenagel- Type Indoles with Enhancing Cytotoxic Profiles.

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：: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: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：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：:Induction of apoptosis by the activation of caspase 3 makes it a promising target for designing anticancer drugs hence an investigation for the essential structural features mandatory for caspase 3 activation has been carried out using a dataset comprising of caspase 3 activator candidate drug Azixa in phase II clinic...

journal_title：Current computer-aided drug design

authors： Bhunia SS,Singh S,Saxena S,Saxena AK

更新日期：2015-01-01 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：: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：: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：: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：: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 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: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：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：: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：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：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：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: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:Various applications of nanosubstances in industrial and consumer goods sectors are growing rapidly because of their useful chemical and physical properties. OBJECTIVES:Assessment of hazard posed by exposure to nanosubstances is essential for the protection of human and ecological health. METHODS:We analyz...

journal_title：Current computer-aided drug design

authors： Basak SC,Vracko M,Witzmann FA

更新日期：2016-01-01 00:00:00

abstract：BACKGROUND:Secreted Frizzled-Related Protein 4 (SFRP4) is a glycoprotein that acts as a competitor of both canonical and non-canonical Wnt pathways. SFRP4 is mostly expressed in ovary and plays a significant role as a target molecule to cure ovarian carcinoma. OBJECTIVE:Multiple chemical agonists are being used to cur...

journal_title：Current computer-aided drug design

authors： Hassan M,Azhar M,Abbas Q,Raza H,Moustafa AA,Shahzadi S,Ashraf Z,Seo SY

更新日期：2018-01-01 00:00:00

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：: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：:A 3D-QSAR selectivity analysis of 53 adamantyl heteroaryl urea derivatives active against M. tuberculosis is reported. These analogs inhibit Mycobacterial Membrane Protein Large 3 (MmpL3), a proposed transporter for cell wall mycolic acids. However, these analogs also exhibit affinity towards human soluble epoxide hyd...

journal_title：Current computer-aided drug design

authors： Wadhwa P,Bagchi S,Sharma A

更新日期：2015-01-01 00:00:00

abstract：:Hepatocellular Carcinoma is the most common primary malignant tumor of the liver. Development of multidrug resistance is the main obstacle to the success of anticancer drugs. In this study, designing and docking study of thiosemicarbazide hybrids with amino acids or peptides against hepatocellular carcinoma was perfor...

journal_title：Current computer-aided drug design

authors： Chacko S,Samanta S

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：: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：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：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：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