Chemical graphs, molecular matrices and topological indices in chemoinformatics and quantitative structure-activity relationships.

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：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: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：: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：: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：: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：: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: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：: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: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：: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：: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：: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：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：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: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: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：: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: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：: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：: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 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: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: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：: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：: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：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：: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：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