A Novel Amino Acid Sequence-based Computational Approach to Predicting Cell-penetrating Peptides.

abstract：:Taking into consideration the high importance of the drug target 5-α-reductase (5αR) in prostate cancer in this work we are going first to review previous works and discuss works related to the computer aided drug design of 5αR inhibitors. We report new results in the in silico screening of natural 5αR inhibitors. Tra...

journal_title：Current computer-aided drug design

authors： Jayadeepa RM,Sharma S

更新日期：2011-12-01 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：: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：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：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：: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：: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: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: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: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：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：: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：: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：: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：: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：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: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：: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: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：: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：: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: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: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：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: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：: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：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: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：: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