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 transduction pathways which are crucial for the cancer development. This attributed ROS1 as an appealing and potential target towards the targeted cancer therapy. The aim of the present research is to propound out an effective contemporary inhibitor for targeting ROS1 with a high affinity. METHODS:Molegro Virtual Docker(MVD) provided a flexible docking platform to find out the best established drug as an inhibitor for targeting ROS1. A similarity search was accomplished against the PubChem database to acquire the corresponding inhibitor compounds with reference to the Entrectinib (PubChem ID: 25141092). These compounds were docked to procure the high affinity inhibitor for the target protein via virtual screening. A comparative study between the control molecule(PubChem ID: 25141092)and the virtual screened compound(PubChem ID25175866) was performed for the relative analysis of their salient features, which involved pharmacophore mapping, ADMET profiling and BOILED-Egg plot. RESULTS:The virtual screened compound (PubChem ID-25175866) possess the lowest rerank score (-126.623) and the comparative ADMET analysis also shows that it is a potential and effective inhibitor for ROS1 among the selected inhibitors. CONCLUSION:The present study provided a scope for the ROS1 inhibitor as a significant prevention for the non-small cell lung cancer (NSCLC). It can be upheld for the future studies as a promising support via in vivo studies.
journal_name
Curr Comput Aided Drug Desjournal_title
Current computer-aided drug designauthors
Adhikary R,Khandelwal R,Hussain T,Nayarisseri A,Singh SKdoi
10.2174/1573409916666200504105249subject
Has Abstractpub_date
2020-05-03 00:00:00eissn
1573-4099issn
1875-6697pii
CAD-EPUB-106331pub_type
杂志文章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
pub_type: 杂志文章
doi:10.2174/1386207319666161214112536
更新日期:2017-01-01 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
pub_type: 杂志文章
doi:10.2174/1386207323666200717155640
更新日期:2020-07-17 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
pub_type: 杂志文章
doi:10.2174/1573409915666190716143601
更新日期:2020-01-01 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
pub_type: 杂志文章
doi:10.2174/1573409915666190206142756
更新日期:2019-01-01 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
pub_type: 杂志文章,评审
doi:10.2174/157340912800492384
更新日期:2012-06-01 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
pub_type: 杂志文章
doi:10.2174/157340991102150904101740
更新日期:2015-01-01 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
pub_type: 杂志文章
doi:10.2174/1573409911666150916092624
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
pub_type: 杂志文章
doi:10.2174/157340991003150302231140
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
pub_type: 杂志文章
doi:10.2174/1573409911666151103114300
更新日期:2015-01-01 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
pub_type: 杂志文章
doi:10.2174/1573409913666170309150014
更新日期:2017-11-10 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
pub_type: 杂志文章
doi:10.2174/1573409914666181109110030
更新日期:2019-01-01 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
pub_type: 杂志文章
doi:10.2174/1573409911666150803154114
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
pub_type: 杂志文章
doi:10.2174/1573409913666170303113812
更新日期:2017-01-01 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
pub_type: 杂志文章,评审
doi:10.2174/157340911793743556
更新日期:2011-03-01 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
pub_type: 杂志文章,评审
doi:10.2174/157340910791760082
更新日期:2010-09-01 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
pub_type: 杂志文章
doi:10.2174/1573409914666180925100355
更新日期:2019-01-01 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
pub_type: 杂志文章
doi:10.2174/1573409916666200625142447
更新日期:2020-06-25 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
pub_type: 杂志文章
doi:10.2174/15734099113096660045
更新日期:2013-12-01 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
pub_type: 杂志文章
doi:10.2174/1573409916666200712140245
更新日期:2020-07-12 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
pub_type: 杂志文章
doi:10.2174/1573409916666200131114018
更新日期:2020-01-30 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
pub_type: 杂志文章
doi:10.2174/1573409916666200527133126
更新日期:2020-05-27 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
pub_type: 杂志文章
doi:10.2174/1573409916666200722140704
更新日期:2020-07-22 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
pub_type: 杂志文章
doi:10.2174/157340991004150518150646
更新日期:2014-01-01 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
pub_type: 杂志文章
doi:10.2174/1573409916666200619122803
更新日期:2020-06-19 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
pub_type: 杂志文章
doi:10.2174/1573409915666190827163327
更新日期:2020-01-01 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
pub_type: 杂志文章
doi:
更新日期:2014-11-26 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
pub_type: 杂志文章
doi:10.2174/1573409911666150701103342
更新日期:2015-01-01 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
pub_type: 杂志文章
doi:10.2174/1573409914666180516114314
更新日期:2018-01-01 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
pub_type: 杂志文章
doi:10.2174/1573409913666170119115841
更新日期:2017-01-01 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
pub_type: 杂志文章
doi:10.2174/15734099113099990021
更新日期:2013-09-01 00:00:00