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https://www.readbyqxmd.com/read/30514192/molecular-docking-studies-of-methamphetamine-and-amphetamine-related-derivatives-as-an-inhibitor-against-dopamine-receptor
#1
Kobra Foroughi, Mehdi Khaksari, Asghar Shayannia
BACKGROUND: The catecholamines such as dopamine, norepinephrine, and epinephrine are neurotransmitters that regulate different physiological functions of the central nervous system. Some evidence suggest that the degeneration of dopamine neurons in the substantia nigra contributes in Parkinson's disease (PD), which is a neurodegenerative disorder and it is responsible for the major symptoms of PD. It is suggested that replenishment of striatal dopamine through the oral administration of the dopamine precursor, levodopa, can compensate the lack of endogenously produced dopamine...
December 4, 2018: Current Computer-aided Drug Design
https://www.readbyqxmd.com/read/30480527/a-novel-peptide-aptamer-to-detect-plasmodium-falciparum-lactate-dehydrogenase
#2
Dong-Xu Liu, Trinh Thi Thuy Tien, Duong Tuan Bao, Nguyen Thi Phuong Linh, Hyun Park, Seon-Ju Yeo
Alternative antibody (aptamer)-based biosensors are attracting increasing attention owing to advantages such as simplicity and low cost, which are beneficial for point-of-care diagnosis, particularly where resources are limited. In this study based on in silico modeling predictions made with Autodock Vina, the binding affinity of an optimized novel peptide (Pf_P1: KITTTDEEVEGIFD) was altered compared to that of the original epitope peptide (P1: KITDEEVEGIFDC). The binding energy of Pf_P1 implies that it has stronger interactions with Plasmodium falciparum lactate dehydrogenase (LDH) than with human LDH...
January 1, 2019: Journal of Biomedical Nanotechnology
https://www.readbyqxmd.com/read/30424732/biaryl-scaffold-focused-virtual-screening-for-anti-aggregatory-and-neuroprotective-effects-in-alzheimer-s-disease
#3
Sidra Khalid, Muhammad Ammar Zahid, Hussain Ali, Yeong S Kim, Salman Khan
BACKGROUND: Alzheimer's disease (AD) is a primary cause of dementia in ageing population affecting more than 35 million people around the globe. It is a chronic neurodegenerative disease caused by defected folding and aggregation of amyloid beta (Aβ) protein. Aβ is formed by the cleavage of membrane embedded amyloid precursor protein (APP) by using enzyme 'transmembrane aspartyl protease, β-secretase'. Inhibition of β-secretase is a viable strategy to prevent neurotoxicity in AD. Another strategy in the treatment of AD is inhibition of acetylcholinesterase...
November 13, 2018: BMC Neuroscience
https://www.readbyqxmd.com/read/30408535/anticancer-activity-of-saponin-isolated-from-albizia-lebbeck-using-various-in-vitro-models
#4
Tanvi H Desai, Shrikant V Joshi
ETHNOPHARMACOLOGICAL RELEVANCE: Albizia lebbeck (L.) Benth. (Family: Mimosaceae) is commonly known as Sirisha in Sanskrit. The leaves and pods of A. lebbeck were claimed to be used against cancer in traditional medicine. Previous studies using bark, leaves, seeds and pods of A. lebbeck showed cytotoxic activity against hepatic, colon, larynx, cervical and breast cancer cell lines. AIM OF THE STUDY: To evaluate the anticancer activity of saponin rich fraction of Albizia lebbeck by using various in vitro models...
November 5, 2018: Journal of Ethnopharmacology
https://www.readbyqxmd.com/read/30396310/zerumbone-binding-to-estrogen-receptors-an-in-silico-investigation
#5
Eltayeb E M Eid, Faizul Azam, Mahmoud Hassan, Ismail M Taban, Mohammad A Halim
Breast cancer is the most frequent malignancy among females worldwide. Estrogen receptor (ER) mediate important pathophysiological signaling pathways induced by estrogens, and is regarded as a promising target for the treatment of breast cancer. Zerumbone (2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-one; ZER), a chemical constituent present in the Zingiber zerumbet is known to exhibit anti-breast cancer activity by modulating several proteins to induce apoptosis. Medicinal chemists usually exploit lead compounds of natural origin to develop molecules with improved pharmacological properties...
August 2018: Journal of Receptor and Signal Transduction Research
https://www.readbyqxmd.com/read/30374304/analgesic-activity-chemical-profiling-and-computational-study-on-chrysopogon-aciculatus
#6
S M Neamul Kabir Zihad, Niloy Bhowmick, Shaikh Jamal Uddin, Nazifa Sifat, Md Shamim Rahman, Razina Rouf, Muhammad Torequl Islam, Shrabanti Dev, Hazrina Hazni, Shahin Aziz, Eunüs S Ali, Asish K Das, Jamil A Shilpi, Lutfun Nahar, Satyajit D Sarker
Present study was undertaken to evaluate the analgesic activity of the ethanol extract of Chrysopogon aciculatus . In addition to bioassays in mice, chemical profiling was done by LC-MS and GC-MS to identify phytochemicals, which were further docked on the catalytic site of COX-2 enzymes with a view to suggest the possible role of such phytoconstituents in the observed analgesic activity. Analgesic activity of C. aciculatus was evaluated by acetic acid induced writhing reflex method and hot plate technique...
2018: Frontiers in Pharmacology
https://www.readbyqxmd.com/read/30373189/using-a-consensus-docking-approach-to-predict-adverse-drug-reactions-in-combination-drug-therapies-for-gulf-war-illness
#7
Rajeev Jaundoo, Jonathan Bohmann, Gloria E Gutierrez, Nancy Klimas, Gordon Broderick, Travis J A Craddock
Gulf War Illness (GWI) is a chronic multisymptom illness characterized by fatigue, musculoskeletal pain, and gastrointestinal and cognitive dysfunction believed to stem from chemical exposures during the 1990⁻1991 Persian Gulf War. There are currently no treatments; however, previous studies have predicted a putative multi-intervention treatment composed of inhibiting Th1 immune cytokines followed by inhibition of the glucocorticoid receptor (GCR) to treat GWI. These predictions suggest the use of specific monoclonal antibodies or suramin to target interleukin-2 and tumor necrosis factor α , followed by mifepristone to inhibit the GCR...
October 26, 2018: International Journal of Molecular Sciences
https://www.readbyqxmd.com/read/30347931/-research-on-xod-captured-components-in-lagotis-brevituba-based-on-uplc-q-tof-ms-and-molecular-docking-technology
#8
Jing Xie, Chen-Hui Zhang, Jin-Xiang Zeng, Xiong-Xiong Xie, Min Li, Jian Liang, Ji-Xiao Zhu, Guo-Yue Zhong, Guang-Ming Luo, Peng-Cheng Yao, Ya-Qi Gui
Potential xanthine oxidase (XOD) inhibitors in Lagotis brevituba were captured by using affinity and ultrafiltration. The structures of the captured components were identified by ultra-performance liquid chromatography coupled with Q-TOF mass spectrometry (UPLC-Q-TOF-MS). The binding intensity and binding mechanism between the captured components and XOD were analyzed by using molecular docking software Autodock 4.2. A total of 17 compounds were identified, including 9 flavonoids, 5 phenolic acids and 3 triterpenes...
September 2018: Zhongguo Zhong Yao za Zhi, Zhongguo Zhongyao Zazhi, China Journal of Chinese Materia Medica
https://www.readbyqxmd.com/read/30345926/in-silico-molecular-docking-study-to-search-new-sglt2-inhibitor-based-on-dioxabicyclo-3-2-1-octane-scaffold
#9
Shubham Kumar, Gopal L Khatik, Amit Mittal
BACKGROUND: Diabetes is a leading cause of high mortality rate in the world. Recently SGLT2 inhibitors showed the promising result to treat diabetes and therefore several molecules are approved by US FDA Objective: SGLT2 inhibitors were designed based on the dioxabicyclo[3.2.1] octane with the aim to search new lead molecule. METHODS: The molecular structures were drawn in ChemBiodraw ultra and molecular docking study was performed by AutoDock Vina 1.5.6 software...
October 19, 2018: Current Computer-aided Drug Design
https://www.readbyqxmd.com/read/30345925/searching-for-potential-novel-bcr-abl-tyrosine-kinase-inhibitors-through-g-qsar-and-docking-studies-of-some-novel-2-phenazinamine-derivatives
#10
Mayura Kale, Gajanan Sonwane, Yogesh Choudhari
BACKGROUND: The computational studies on 2-phenazinamines with their protein targets have been carried out to design compounds with potential anticancer activity and selectivity over specific BCR-ABL tyrosine kinase. METHODS: This has been achieved through G-QSAR and molecular docking studies. Computational chemistry was done by using VLife MDS 4.3 and Autodock 4.2. 2D and structures of ligands were drawn by using Chemdraw 2D Ultra 8.0 and were converted into 3D...
October 22, 2018: Current Computer-aided Drug Design
https://www.readbyqxmd.com/read/30345146/molecular-docking-studies-of-human-mct8-protein-with-soy-isoflavones-in-allan-herndon-dudley-syndrome-ahds
#11
Divya Shaji
Monocarboxylate transporter-8 (MCT8) is a specific thyroid hormone transporter, essential for the uptake of thyroid hormone into target tissues. Mutations in the MCT8 gene have been identified as the cause of Allan-Herndon-Dudley syndrome (AHDS). It has been reported that soy isoflavones influence thyroid hormone system and can interact with thyroid hormone transporter proteins. Therefore, the present study aimed to find out whether soy isoflavones (genistein, daidzein and glycitein) can be used as a natural inhibitor to target MCT8 in AHDS...
October 2018: Journal of Pharmaceutical Analysis
https://www.readbyqxmd.com/read/30332967/docking-studies-of-curcumin-and-analogues-with-various-phosphodiesterase-4-subtypes
#12
Yau Xin Yi, Anand Gaurav
INTRODUCTION: The primary aim of this study is to understand the binding of curcumin and its analogues to different PDE4 subtypes and identification of the role of PDE4 subtype inhibition in the anti-inflammatory property of curcumin. Docking analysis has been used to acquire the above mentioned structural information and this has been further used for designing of curcumin derivatives with better anti-inflammatory activity. MATERIALS AND METHOD: Curcumin and its analogues were subjected to docking using PDE4A, PDE4B, PDE4C and PDE4D as the target...
October 16, 2018: Current Drug Discovery Technologies
https://www.readbyqxmd.com/read/30326669/a-hybrid-cuckoo-search-and-differential-evolution-approach-to-protein%C3%A2-ligand-docking
#13
Hang Lin, Shirley W I Siu
Protein⁻ligand docking is a molecular modeling technique that is used to predict the conformation of a small molecular ligand at the binding pocket of a protein receptor. There are many protein⁻ligand docking tools, among which AutoDock Vina is the most popular open-source docking software. In recent years, there have been numerous attempts to optimize the search process in AutoDock Vina by means of heuristic optimization methods, such as genetic and particle swarm optimization algorithms. This study, for the first time, explores the use of cuckoo search (CS) to solve the protein⁻ligand docking problem...
October 15, 2018: International Journal of Molecular Sciences
https://www.readbyqxmd.com/read/30324892/molecular-docking-analysis-of-caspase-3-activators-as-potential-anticancer-agents
#14
Sushil K Kashaw, Shivangi Agarwal, Mitali Mishra, Samaresh Sau, Arun Iyer
INTRODUCTION: Caspase-3 plays a leading role in apoptosis and on activation, it cleaves many protein substrates in cells and causes cell death. Since many chemotherapeutics are known to induce apoptosis in cancer cells, promotion or activation of apoptosis via targeting apoptosis regulators has been suggested as a promising strategy for anticancer drug discovery. In this paper, we studied the interaction of 1,2,4-Oxadiazoles derivatives with anticancer drug target enzymes (PDB ID 3SRC)...
October 15, 2018: Current Computer-aided Drug Design
https://www.readbyqxmd.com/read/30321457/secondary-metabolite-as-therapeutic-agent-from-endophytic-fungi-alternaria-longipes-strain-vitn14g-of-mangrove-plant-avicennia-officinalis
#15
Nathiya Ranganathan, Gayathri Mahalingam
Endophytic fungi, especially from mangrove plants, are rich source of secondary metabolites, which plays a major role in various pharmacological actions preferably in cancer and bacterial infections. To perceive its role in antidiabetic activity we isolated and tested the metabolites derived from a novel strain Alternaria longipes strain VITN14G obtained from mangrove plant Avicennia officinalis. The crude extract was analyzed for antidiabetic activity and subjected to column chromatography. The isolated fractions were screened in vitro for α-glucosidase and α-amylase inhibitory activities...
October 15, 2018: Journal of Cellular Biochemistry
https://www.readbyqxmd.com/read/30286869/in-silico-screening-of-anthraquinones-from-prismatomeris-memecyloides-as-novel-phosphodiesterase-type-5-inhibitors-pde-5is
#16
Pham Ngoc Khanh, Tran Thu Huong, Ottavia Spiga, Alfonso Trezza, Ninh The Son, To Dao Cuong, Vu Thi Ha, Nguyen Manh Cuong
OBJECTIVE: Prismatomeris memecyloides Craib (Rubiaceae) is a medicinal plant traditionally used by ethnic minorities in Vietnam for the treatment of erectile dysfunction (ED). The aim of this study was to investigate the chemical compositions and screen in silico its possible inhibitory effect against PDE-5 which reduced cyclic guanosine-3',5'-monophosphate (cGMP) levels and indirectly caused the male ED. METHODS: Separation of natural compounds were carried out on chromatographic column with silica gel or reversed phase materials, eluting with different solvent gradients...
October 2018: Revista Internacional de Andrología
https://www.readbyqxmd.com/read/30270149/characterisation-and-identification-of-antibacterial-compound-from-marine-actinobacteria-in-vitro-and-in-silico-analysis
#17
S Priyanka, M Jayashree, R Shivani, S Anwesha, K V Bhaskara Rao, Arnold E I
OBJECTIVE: The present study was focused on the characterization and in silico analysis of antibacterial compound derived from marine actinobacteria isolated from the sediments of salterns of Ongole, Andhra Pradesh, India. METHODS: The sediment sample was serially diluted and marine actinobacteria were isolated in actinomycetes isolation agar. A total of 9 colonies were recovered and among them, 5 morphologically distinct isolates were selected for further processing...
September 27, 2018: Journal of Infection and Public Health
https://www.readbyqxmd.com/read/30267300/comparative-modeling-and-evaluation-of-leukotriene-b4-receptors-for-selective-drug-discovery-towards-the-treatment-of-inflammatory-diseases
#18
Mahmoud A A Ibrahim, Alaa M A Hassan
Leukotriene B4 (LTB4) exerts its biological effects through stimulation of specific G protein-coupled receptors (GPCRs)-namely BLT1 and BLT2. Due to the absence of human BLT1 and BLT2 crystal structures, the current study was set to predict the 3D structures of these two receptors for structure-based anti-inflammatory drug discovery. Homology modeling of the BLT1 receptor was first constructed, based on various X-ray and NMR GPCR templates, followed by molecular dynamics (MD) refinement. Using a single-template approach, nine well-established alignment methods and ten secondary structure prediction methods during the backbone generation were implemented and assessed...
December 2018: Protein Journal
https://www.readbyqxmd.com/read/30262975/molecular-docking-analysis-of-phytoconstituent-from-momordica-charantia-with-guanylate-cyclase-catalytic-domain
#19
Mohankrishna Ghanta, Elango Panchanathan, Bhaskar Venkata Kameswara Subrahmanya Lakkakula, Anbumani Narayanaswamy, P A Abhinand, Stalin Antony
Soluble guanylate cyclase (sGC) is a type of lyase enzyme with profoundly increasing importance in treatments of cardiovascular and neurodegenerative disorders. Modulation of sGC activity demonstrated beneficial effects against Parkinson's disease by reducing glutamate excitotoxicity. It is of interest to evaluate the pharmacological activity of Momordica charantia phytoconstituent (DGalacturonic acid) and ODQ with catalytic domain of sGC enzyme, using Autodock version 4.2 programs. Docking results revealed the binding ability of ODQ at the allosteric sites of sGC...
2018: Bioinformation
https://www.readbyqxmd.com/read/30258996/design-synthesis-biological-evaluation-and-molecular-docking-studies-of-novel-3-substituted-5-indol-3-yl-methylene-thiazolidine-2-4-dione-derivatives
#20
K Srikanth Kumar, A Lakshmana Rao, M V Basaveswara Rao
Various thiazolidine-2,4-dione derivatives 3a-l possessing indole moiety were designed, synthesized using appropriate conventional heating as well as microwave irradiation methods. All the synthesized compounds were characterized physically and spectrally. The compounds were evaluated for in vitro antibacterial activity, in vitro antioxidant activity and in vivo hypoglycemic activity in relation to the standard drugs. Most of the new compounds exhibited moderate activity and some showed considerable activity...
September 2018: Heliyon
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