Salient Aspects of PBP2A-inhibition; A QSAR Study.

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: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: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: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：: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：: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: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：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：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：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：: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：: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：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 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：: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: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：: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：: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：: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：: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：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: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: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：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：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：BACKGROUND:Development of resistance by the malaria parasite Plasmodium falciparum has created challenges in the eradication of this deadly infectious disease. Hence newer strategies are adopted to combat this disease and simultaneously new lead/hit identification is going on worldwide to develop new chemotherapeutic a...

journal_title：Current computer-aided drug design

authors： Gogoi N,Chetia D,Gogoi B,Das A

更新日期：2019-12-25 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：: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：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：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