In silico stereo-electronic analysis of PMD (p-Menthane-3-8-Diol) and its derivatives for pharmacophore development may aid discovery of novel insect repellents.

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：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：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: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：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:Unconventional Knoevenagel-type indoles have been the topic of interest of many synthetic chemists because of its promising efficacy in different diseases including cancer. OBJECTIVE:To explore the structural requirements of Knoevenagel-type cytotoxic indoles for higher efficacy. METHODS:Multi-QSAR modelin...

journal_title：Current computer-aided drug design

authors： Amin SA,Adhikari N,Jha T,Gayen S

更新日期：2017-11-10 00:00:00

abstract：BACKGROUND:Euterpe oleracea Martius, popularly known as açaí, is a fruit rich in α-tocopherols, fibers, lipids, mineral ions and polyphenols. It is believed that the high content of polyphenols, specially flavonoids, provides several health-promoting effects to the açaí fruit, including anti-inflammatory, immunomodulat...

journal_title：Current computer-aided drug design

authors： de Oliveira NKS,Almeida MRS,Pontes FMM,Barcelos MP,Silva GM,de Paula da Silva CHT,Cruz RAS,da Silva Hage-Melim LI

更新日期：2020-06-19 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 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 accuracy of molecular conformation for Quantitative Structure Activity Relationship (QSAR) studies is an important criteria, and the most favourable bioactive conformer selection is a tough task. Correct ligand alignment as input for 3D-QSAR is an important step that is prone to human biases. Multiple-di...

journal_title：Current computer-aided drug design

authors： Radhika V,Jaraf HA,Kanth SS,Vijjulatha M

更新日期：2017-01-01 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：:Acquired immunodeficiency syndrome (AIDS) is one of the most devastating diseases of current century which is caused by the human immunodeficiency virus (HIV). Although great efforts have been done to fight the virus, the need of new therapeutics candidates of any kind still remains. This process needs huge time and e...

journal_title：Current computer-aided drug design

authors： Poorinmohammad N,Mohabatkar H

更新日期：2014-01-01 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：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：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: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 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：: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：: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：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：: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：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: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：: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：: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: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：: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：: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：: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