journal
MENU ▼
Read by QxMD icon Read
search

Current Computer-aided Drug Design

journal
https://www.readbyqxmd.com/read/28523999/molecular-docking-studies-applied-to-a-dataset-of-cruzain-inhibitors
#1
Edeildo Ferreira da Silva-Júnior, Paulo Henrique Barcellos França, Frederico Fávaro Ribeiro, Francisco Jaime Bezerra Mendonça-Júnior, Luciana Scotti, Marcus Tullius Scotti, Thiago Mendonça de Aquino, João Xavier de Araújo-Júnior
BACKGROUND: Chagas' disease is one of the main causes of heart failure in developing countries. The disadvantages of current therapy include the undesirable side-effects, resistance, and therapeutic adhesion. The development of new efficient and safe drugs is, therefore, an issue of extreme importance. OBJECTIVES: In order to gain a better understanding of how the compounds interact with the target, computational methods are essential. METHOD: In this theoretical study, we report a docking protocol applied to a dataset of 173 cruzain inhibitors with IC50 values of less than 10 μM, belonging 16 different chemical classes...
May 18, 2017: Current Computer-aided Drug Design
https://www.readbyqxmd.com/read/28462697/insight-mechanism-of-the-selective-lanosterol-synthase-inhibitor-molecular-modeling-docking-and-density-functional-theory-approaches
#2
Suramanian Karunagaran, Chandrasekaran Meganathan, Rengarajan Kavitha, Muthu Vadivelu, Kuen Woo Lee
BACKGROUND: Lanosterol synthase (Oxidosqualene cyclase) is an enzyme, plays a central role in cholesterol and sterols biosynthesis. Lanosterol synthase drugs used to lower the level of cholesterol in the blood and treat wide variety of diseases like atherosclerosis, coronary heart diseases etc. OBJECTIVE: There is a great interest in the identification of drugs that target this enzyme for anticholesteraemic agent using insilico tools. METHODS: Ligand based pharmacophore model was developed using Discovery Studio 2...
April 26, 2017: Current Computer-aided Drug Design
https://www.readbyqxmd.com/read/28462696/hybrid-docking-qsar-studies-of-1-4-dihydropyridine-3-5-dicarboxamides-as-potential-antitubercular-agents
#3
Yasaman Rasouli, Asghar Davood
BACKGROUND: Tuberculosis is one of the main medical problems that some people are suffering still from this infectious disease. 1, 4-dihydropyridines are a multi-target ligands that recently are recognized as an anti-tubercular agents. METHOD: In the current research we did computational studies of some synthesized 1, 4-dihydropyridine-3, 5-dicarboxamides in non-hydrolyzed and hydrolyzed forms to find the drug-receptor interactions profile. RESULTS: Among equations that obtained for non-hydrolyzed compounds, the model with better statistical parameters such as R2= 0...
April 26, 2017: Current Computer-aided Drug Design
https://www.readbyqxmd.com/read/28413992/screening-and-elucidation-of-selected-natural-compounds-for-anti-alzheimer-s-potential-targeting-bace-1-enzyme-a-case-computational-study
#4
Syed Sayeed Ahmad, Salman Akhtar, Syed Mohd Danish Rizvi, Mohammad A Kamal, Usman Sayeed, Mohd Kalim A Khan, Mohd Haris Siddiqui, Jamal M Arif
BACKGROUND: The present study clarifies the molecular interactions of human BACE1 with novel natural ligands and also with the well-known ligand 2, 2, 4-trihydroxychalcone and Galangin for comparison. OBJECTIVE: The study of enzyme- ligands interaction is interest, description of ligands binding to the active site of target molecule could be beneficial to better understanding the mechanism of the ligand on the target molecule. METHOD: Lipinski rule of five, and docking study was performed between ligands and enzyme using 'Autodock4...
April 14, 2017: Current Computer-aided Drug Design
https://www.readbyqxmd.com/read/28382867/an-integrated-computational-approach-for-plant-based-protein-tyrosine-phosphatase-non-receptor-type-1-inhibitors
#5
Shabana Bibi, Katsumi Sakata
BACKGROUND: Protein tyrosine phosphatase non-receptor type 1 is a therapeutic target for the type 2 diabetes mellitus. According to the International Diabetes Federation 2015 report, one out of 11 adults suffer from diabetes mellitus globally. OBJECTIVE: Current anti-diabetic drugs can cause life-threatening side-effects. The present study proposes a pipeline for the development of effective and plant-derived anti-diabetic drugs that may be safer and better tolerated...
April 6, 2017: Current Computer-aided Drug Design
https://www.readbyqxmd.com/read/28382866/dynamic-simulation-docking-and-dft-studies-applied-to-a-set-of-anti-acetylcholinesterase-inhibitors-in-the-enzyme-%C3%AE-secretase-bace-1-an-important-therapeutic-target-in-alzheimer-s-disease
#6
Edeildo F Silva-Júnior, Paulo H Barcellos França, Lucindo José Quintas-Júnior, Francisco J B Mendonça-Junior, Luciana Scotti, Marcus T Scotti, Thiago Mendonça de Aquino, João Xavier Araújo-Júnior
BACKGROUND: Alzheimer's disease (AD) affects mainly elderly people over 60 years of age. Currently, there are more than 35 million people with this disease worldwide. The enzyme β-secretase is involved in the processing of the amyloid precursor protein and plays a key role in the physiopathology of AD. The action of some acetylcholinesterase inhibitors (AChEI) as β-secretase inhibitors has been reported. OBJECTIVE: The aim of this study was to highlight the modes of the binding of acetylcholinesterase ligands onto the active site of the β-secretase enzyme...
April 6, 2017: Current Computer-aided Drug Design
https://www.readbyqxmd.com/read/28382865/multitargeted-molecular-docking-study-of-natural-derived-alkaloids-on-breast-cancer-pathway-components
#7
Ramit Singla, Vikas Jaitak
BACKGROUND: Targeting of multiple sites is a pharmacologically, pharmacokinetic and dynamically more acceptable approach for complex diseases such as BC. It is recommended that the women who are at high risk of developing BC might be given foods enhanced by indole alkaloids from vegetables like cabbage and broccoli. Administration of indole-3-carbinol is associated with decreased incidence of hormone-responsive BC (HRBC) which is implicated due to the induction of cytochrome P450 and glutathione-S-transferase which metabolizes chemical mutagens and by altering estrogen metabolism...
April 6, 2017: Current Computer-aided Drug Design
https://www.readbyqxmd.com/read/28294050/an-integrated-multi-qsar-modeling-approach-for-designing-knoevenagel-type-indoles-with-enhancing-cytotoxic-profiles
#8
Sk Abdul Amin, Nilanjan Adhikari, Tarun Jha, Shovanlal Gayen
BACKGROUND: Unconventional Knoevenagel-type indoles have been the topic of interest of many synthetic chemists because of its promising efficacy in different diseases including in cancer. OBJECTIVE: To explore the structural requirements of Knoevenagel-type cytotoxic indoles for higher efficacy. METHODS: Multi-QSAR modeling (MLR, ANN, SVM, Bayesian classification, HQSAR and Topomer CoMFA) was performed on these analogs. RESULTS: All these modeling techniques were validated individually and interpreted with the experimental SAR observations...
March 9, 2017: Current Computer-aided Drug Design
https://www.readbyqxmd.com/read/28294049/in-silico-analysis-of-amp-activated-protein-kinase-and-ligand-based-virtual-screening-for-identification-of-novel-ampk-activators
#9
Ammarah Ghaffar, Sidra Batool, Gohar Mushtaq, Muhammad Amjad Kamal
BACKGROUND: Adenosine-Monophosphate-Activated protein kinase (AMPK) is a conserved kinase that plays an important role in maintaining the homeostasis of cells. AMPK activation has a positive impact on treatment of diseases such as diabetes, obesity and cancer as well. This observation led to the development of AMPK activators. Certain naturally occurring compounds have also been known to activate AMPK. METHOD: In this study, we retrieved the AMPK activators that includes chemical drugs, xenobiotics and natural compounds and analyzed their interactions with AMPK via docking studies...
March 9, 2017: Current Computer-aided Drug Design
https://www.readbyqxmd.com/read/28294048/computer-aided-structure-based-drug-design-approaches-for-the-discovery-of-new-anti-chikv-agents
#10
Surender Singh Jadav, Barij Nayan Sinha, Rolf Hilgenfeld, Venkatesan Jayaprakash
BACKGROUND: Chikungunya is a viral infection caused by Chikungunya virus (CHIKV), an arbovirus transmitted through mosquito (Aedes aegypti and Aedes albopictus) bite. The virus from sylvatic cycle in Africa mutated to new vector adaptation and became one of the major emerging and re-emerging viral infections in the past decade, affecting more than 40 countries. Efforts are being made by many researches to develop means to prevent and control the infection through vaccines and vector control strategy...
March 9, 2017: Current Computer-aided Drug Design
https://www.readbyqxmd.com/read/28260510/prediction-of-activities-of-braf-v600e-inhibitors-by-sw-mlr-and-ga-mlr-methods
#11
Parinaz Pargolghasemi, Mir Saleh Hoseininezhad-Namin, Aiyoub Parchehbaf Jadid
BACKGROUND: quantitative structure-activity relationship(QSAR) models couldprovide both statistical significanceand useful chemical insights for drug design. The QSARmethod has found applications for predicting diverse properties of organic compounds, including antiviral activities, toxicities and biological activities. In this work, a quantitative structure-activity relationship was utilized for prediction of allosteric BRAF (V600E) inhibitory activities. METHODS: A data set which contains 54 molecules was classified to training and test sets...
March 3, 2017: Current Computer-aided Drug Design
https://www.readbyqxmd.com/read/28260509/adsorption-of-antifungal-drugs-inside-pristine-and-functionalized-fullerenes-and-nanotubes-dft-investigation
#12
Tomasz Pieńko, Monika Grudzień, Przemysław Paweł Taciak, Aleksander Paweł Mazurek
BACKGROUND: Econazole, sulconazole and tioconazole usage as antifungal agents is limited due to poor pharmacokinetic properties. Pristine and hydroxylated structures of the C240 fullerene and single walled carbon nanotube (SWCNT) were proposed as transporters of these imidazoles potentially enhancing their pharmacokinetics. METHODS: To assess possibility of creation of the endohedral complexes of the azoles and carbon nanostructures, their adsorption and interaction energies were calculated with the hybrid exchange-correlation density functional B97-1 and 6-31(d,p) basis set...
March 3, 2017: Current Computer-aided Drug Design
https://www.readbyqxmd.com/read/28260518/molecular-dynamics-simulations-of-novel-potential-inhibitors-for-penicillin-binding-protein-2b-of-the-resistant-5204-strain-of-streptococcus-pneumoniae
#13
Suvaiyarasan Suvaithenamudhan, Subbiah Parthasarathy
BACKGROUND: Top five best hit compounds (ZINC59376795, ZINC60175365, ZINC36922620, ZINC39550705 and ZINC36953975) were obtained through our high throughput virtual screening (HTVS) analysis with resistant 5204-PBP2B (5204 Penicillin Binding Protein 2B) and sensitive R6-PBP2B (R6 Penicillin Binding Protein 2B) proteins of Streptococcus pneumoniae. OBJECTIVE: To gain insight in molecular docking and dynamics simulations of these top five best hit compounds with both resistant 5204-PBP2B and sensitive R6-PBP2B targets...
March 1, 2017: Current Computer-aided Drug Design
https://www.readbyqxmd.com/read/28260517/capi-computational-model-for-apicoplast-inhibitors-prediction-against-plasmodium-parasite
#14
Surabhi Dixit, Deepak Singla
Background Discovery of apicoplast as a drug target offers a new direction in the development of novel anti-malarial compounds, especially against the drug-resistant strains. Drugs such as azithromycin were reported to block the apicoplast development that leads to unusual phenotypes affecting the parasite. This phenomenon suggeststhat identification of new apicoplast inhibitors will aid in the anti-malarial drug discovery. Therefore, in this study, we developed a computational model to predict apicoplast inhibitors by applying state-of-the-art machine learning techniques...
March 1, 2017: Current Computer-aided Drug Design
https://www.readbyqxmd.com/read/28120705/investigation-of-isoindolo-2-1-a-quinoxaline-6-imines-as-topoisomerase-i-inhibitors-with-molecular-modeling-methods
#15
Balazs Balogh, Anna Carbone, Virginia Spanò, Alessandra Montalbano, Paola Barraja, Stella Cascioferro, Patrizia Diana, Barbara Parrino
BACKGROUND: Isoindolo[2,1-a]quinoxalines constitute an important class of compounds which demonstrated potent antiproliferative activity against different human tumor cell lines and topoisomerase I inhibition. In particular, their water soluble imine or iminium salts recently synthesized, showed potent growth inhibitory effect on NCI-60 tumor cell line panel and biological studies performed on the most active compounds demonstrated that they cause DNA damage via topoisomerase I poisoning...
January 23, 2017: Current Computer-aided Drug Design
https://www.readbyqxmd.com/read/28120704/qsar-modeling-of-the-arylthioindole-class-of-colchicine-polymerization-inhibitors-as-anticancer-agents
#16
Elnaz Habibpour, Shahin Ahmadi
BACKGROUND: The health and life of humans have been seriously threatened by cancer for a long period and cancer has become the leading disease-related cause of deaths of human population. Natural products such as colchicine and vinblastine inhibit microtubule assembly by preventing tubulin polymerization. GA-MLR is a powerful search technique based on the evolution of biological systems for QSAR modeling. In this paper, we studied QSAR modeling of some arylthioindole class of colchicine polymerization inhibitors as anticancer agents using GA-MLR and stepwise-MLR...
January 23, 2017: Current Computer-aided Drug Design
https://www.readbyqxmd.com/read/28103771/structure-based-study-of-natural-products-with-anti-schistosoma-activity
#17
Ibezim Akachukwu, Olujide Oludayo Olubiyi, Ata Kosisochukwu, Mbah Chika John, Nwodo Ngozi Justina
Background Schistosomiasis is a parasitic protozoal disease caused by flatworms of the genus Schistosoma. Although the disease threatens millions of lives, it is still at the top list of neglected tropical diseases and praziquantel, the only common schistosocidal drug in use, has records of decreasing efficiency and cases of resistance. Also, reports revealed that people in the rural areas, who are most affected, rely mostly on traditional herbal medicines because of limited access to modern healthcare. The use of computers in drug development has become a routine practice because they are cost and time effective...
January 19, 2017: Current Computer-aided Drug Design
https://www.readbyqxmd.com/read/28103770/integrating-multiple-receptor-conformation-docking-and-multi-dimensional-qsar-for-enhancing-accuracy-of-binding-affinity-prediction
#18
Vangala Radhika, Hassan Araimsh Jaraf, Sivan Sree Kanth, Manga Vijjulatha
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-dimensional QSAR (mQSAR) approach provides a promising alternative to classic 3D-QSAR for drug discovery purposes. OBJECTIVE: Obtaining ligand conformations from multiple receptor conformation docking (MRCD) will reduce the margin of error by incorporating the receptor based alignment of ligand conformations...
January 19, 2017: Current Computer-aided Drug Design
https://www.readbyqxmd.com/read/28222673/editorial-descriptor-spaces-for-qsar-delving-into-the-history-of-the-expanding-frontier
#19
EDITORIAL
Subhash C Basak, Rama K Mishra
No abstract text is available yet for this article.
2017: Current Computer-aided Drug Design
https://www.readbyqxmd.com/read/27897106/predicting-isoform-specific-binding-selectivities-of-benzensulfonamides-using-qsar-and-3d-qsar
#20
Vytautas Raskevicius, Visvaldas Kairys
BACKGROUND: Design of isoform-specific inhibitors is a major challenge in the new therapeutic agents development. METHODS: The article describes the development of a robust selectivity for CA XII QSAR and 3DQSAR models of 40 benzenesulfonamide derivatives bearing pyrimidine moieties using PHASE module of Schrödinger for 3D-QSAR or E-DRAGON and R software for 2D-QSAR. Two QSAR protocols were explored: traditional (affinity) and selectivity (affinity ratio) based...
2017: Current Computer-aided Drug Design
journal
journal
41275
1
2
Fetch more papers »
Fetching more papers... Fetching...
Read by QxMD. Sign in or create an account to discover new knowledge that matter to you.
Remove bar
Read by QxMD icon Read
×

Search Tips

Use Boolean operators: AND/OR

diabetic AND foot
diabetes OR diabetic

Exclude a word using the 'minus' sign

Virchow -triad

Use Parentheses

water AND (cup OR glass)

Add an asterisk (*) at end of a word to include word stems

Neuro* will search for Neurology, Neuroscientist, Neurological, and so on

Use quotes to search for an exact phrase

"primary prevention of cancer"
(heart or cardiac or cardio*) AND arrest -"American Heart Association"