keyword
MENU ▼
Read by QxMD icon Read
search

Molecular docking

keyword
https://www.readbyqxmd.com/read/28544909/can-human-allergy-drug-fexofenadine-an-antagonist-of-histamine-h1-receptor-be-used-to-treat-dog-and-cat-homology-modeling-docking-and-molecular-dynamic-simulation-of-three-h1-receptors-in-complex-with-fexofenadine
#1
Safaa Sader, Jun Cai, Anna C G Muller, Chun Wu
Fexofenadine, a potent antagonist to human histamine 1 (H1) receptor, is a non-sedative third generation antihistamine that is widely used to treat various human allergic conditions such as allergic rhinitis, conjunctivitis and atopic dermatitis. Encouragingly, it's been successfully used to treat canine atopic dermatitis, this supports the notion that it might have a great potential for treating other canine allergic conditions and other mammal pets such as dog. Regrettably, while there is a myriad of studies conducted on the interactions of antihistamines with human H1 receptor, the similar studies on non-human pet H1 are considerably scarce...
May 17, 2017: Journal of Molecular Graphics & Modelling
https://www.readbyqxmd.com/read/28544619/design-and-synthesis-of-some-acridine-piperazine-hybrids-for-the-improvement-of-cognitive-dysfunction
#2
Anuradha Sharma, Poonam Piplani
A novel series of hybrid molecules (5a-5m) was designed, synthesized and evaluated as multifunctional cholinesterase (ChE) inhibitors against cognitive dysfunction. Heterocyclic moieties acridine and piperazine were conjugated with suitable linkers in a single scaffold and the structures of the target compounds were confirmed by IR, (1) H NMR, (13) C NMR and LC-MS analysis. The pharmacological activity of synthesized compounds was evaluated using behavioral models of amnesia viz. step down passive avoidance and elevated plus maze at a dose 0...
May 25, 2017: Chemical Biology & Drug Design
https://www.readbyqxmd.com/read/28544494/4-substituted-thieno-2-3-d-pyrimidines-as-potent-antibacterial-agents-rational-design-microwave-assisted-synthesis-biological-evaluation-and-molecular-docking-studies
#3
Rupinder K Gill, Harpreet Singh, Tilak Raj, Anuradha Sharma, Gagandeep Singh, Jitender Bariwal
In an attempt to discover a new class of antibacterial agents with improved efficacy and to overcome the drug resistant problems, some novel 4-substituted thieno[2,3-d]pyrimidines have been synthesized via microwave assisted methodology and evaluated for their in vitro antibacterial activity against various pathogenic bacterial strains. Compounds 12b and 13c showed the promising inhibitory potencies against S. aureus, B. subtilis, P. aeruginosa and E. coli with MICs ranging from 2 to 10 μg/ml. Compound 13c was also found to be highly potent against methicillin resistant S...
May 23, 2017: Chemical Biology & Drug Design
https://www.readbyqxmd.com/read/28544475/thiazole-based-sigma-1-receptor-ligands-diversity-by-late-stage-c-h-arylation-of-thiazoles-structure-affinity-and-selectivity-relationships-and-molecular-interactions
#4
Bernhard Wünsch, Artur Kokornaczyk, Dirk Schepmann, Junichiro Yamaguchi, Kenichiro Itami, Erik Laurini, Maurizio Fermeglia, Sabrina Pricl
Spirocyclic thiophene derivatives represent promising sigma-1 ligands with high sigma-1 affinity and selectivity over the sigma-2 subtype. In order to increase ligand efficiency, the thiophene ring was replaced bioisosterically by a thiazole ring and the pyran ring was opened. Late-stage diversification by regioselective C-H arylation of thiazoles 9a-c resulted in a set of 53 compounds with high diversity. This set of compounds was analyzed with respect to sigma-1 affinity, sigma-1/sigma-2 selectivity, lipophilicity (logD7...
May 24, 2017: ChemMedChem
https://www.readbyqxmd.com/read/28543807/aromatic-interaction-mediated-inhibition-of-%C3%AE-amyloid-assembly-structures-and-cytotoxicity
#5
Hanyi Xie, Jiaxi Peng, Changliang Liu, Xiaocui Fang, Hongyang Duan, Yimin Zou, Yanlian Yang, Chen Wang
Abnormal aggregation of β-amyloid (Aβ) peptide plays an important role in the onset and progress of Alzheimer's disease (AD); hence, targeting Aβ aggregation is considered as an effective therapeutic strategy. Here, we studied the aromatic-interaction-mediated inhibitory effect of oligomeric polypeptides (K8Y8, K4Y8, K8W8) on Aβ42 fibrillization process. The polypeptides containing lysine as well as representative aromatic amino acids of tryptophan or tyrosine were found to greatly suppress the aggregation as evaluated by thioflavin T assay...
May 23, 2017: Journal of Peptide Science: An Official Publication of the European Peptide Society
https://www.readbyqxmd.com/read/28543724/predicting-binding-modes-of-reversible-peptide-based-inhibitors-of-falcipain-2-consistent-with-structure-activity-relationships
#6
Jorge Enrique Hernández González, Lilian Hernández Alvarez, Pedro Geraldo Pascutti, Pedro Alberto Valiente
Falcipain-2 (FP-2) is a major hemoglobinase of Plasmodium falciparum, considered an important drug target for the development of antimalarials. A previous study reported a novel series of twenty reversible peptide-based inhibitors of FP-2. However, the lack of tridimensional structures of the complexes hinders further optimization strategies to enhance the inhibitory activity of the compounds. Here we report the prediction of the binding modes of the aforementioned inhibitors to FP-2. A computational approach combining previous knowledge on the determinants of binding to the enzyme, docking and post-docking refinement steps, is employed...
May 24, 2017: Proteins
https://www.readbyqxmd.com/read/28543088/3d-quantitative-structure-activity-relationship-and-docking-studies-of-coumarin-derivatives-as-tissue-kallikrein-7-inhibitors
#7
Xin Zheng, Mengxi He, Xiao Tan, Jun Zheng, Fangyu Wang, Sen Liu
OBJECTIVES: Kallikrein 7 (KLK7) is a secreted serine protease that plays important roles in skin desquamation and tumour progression, which makes it an attracting drug target. To guide the design of KLK7 inhibitors, a series of coumarin-based inhibitors were used to perform 3D-quantitative structure-activity relationship analysis. METHODS: 3D conformations of 37 inhibitors were generated and used to construct CoMFA and CoMSIA models. Then a complex model between the inhibitors and KLK7 was built with molecular docking...
May 23, 2017: Journal of Pharmacy and Pharmacology
https://www.readbyqxmd.com/read/28542395/carvacrol-derivatives-as-mushroom-tyrosinase-inhibitors-synthesis-kinetics-mechanism-and-molecular-docking-studies
#8
Zaman Ashraf, Muhammad Rafiq, Humaira Nadeem, Mubashir Hassan, Samina Afzal, Muhammad Waseem, Khurram Afzal, Jalifah Latip
The present work describesthe development of highly potent mushroom tyrosinase inhibitor better than the standard kojic acid. Carvacrol derivatives 4a-f and 6a-d having substituted benzoic acid and cinnamic acidresidues were synthesized with the aim to possess potent tyrosinase inhibitory activity.The structures of the synthesized compounds were ascertained by their spectroscopic data (FTIR, 1HNMR, 13CNMR and Mass Spectroscopy).Mushroom tyrosinase inhibitory activity of synthesized compounds was determined and it was found that one of the derivative 6c possess higher activity (IC50 0...
2017: PloS One
https://www.readbyqxmd.com/read/28540949/structure-based-in-silico-identification-of-potentially-non-steroidal-brassinosteroids-mimics
#9
Beilei Lei, Ningjuan Heng, Xiaoxue Dang, Jiyuan Liu, Xiaojun Yao, Cunli Zhang
Brassinosteroids (BRs) are a class of plant steroid hormones that play indispensable roles in cell elongation, division and plant development. To date, the numerous synthesis of BRs analogs and structure-activity relationship investigations have clearly revealed the key substituent groups relevant to the steroidal activity of BRs. However, due to the limited chemical space studied, the efforts for alternative non-steroidal compounds have produced no remarkable results. To identify potentially non-steroidal BR mimics in this study, vital interacting pharmacophore features were extracted starting from several complex structures of BRs that bound with the receptor Brassinosteroid-Insentive 1 (BRI1) and co-receptor BRI1-associated kinase 1 (BAK1), which were characterized and merged into one comprehensive pharmacophore model...
May 25, 2017: Molecular BioSystems
https://www.readbyqxmd.com/read/28540792/a-computational-study-on-the-usability-of-amino-acid-functionalised-nitrogen-doped-graphene-oxides-as-temperature-responsive-drug-delivery-systems
#10
Rahim Ghadari, Ashkan Kashefi
The usability of amino acid-functionalised nitrogen-doped graphene oxide (GO) structures (AA-NGO) in drug delivery (DD) systems was studied using the computational approaches. Docking, molecular dynamic (MD) and molecular mechanics generalised born surface area studies were carried out. The calculations were done at 37 and 42 °C to study the usability of the mentioned structures in thermally induced DD systems. In this method, the drug is released by increasing the temperature. For the representative cases, studies at 32, 37, 42 and 47 °C were carried out, as well...
April 3, 2017: International Journal of Hyperthermia
https://www.readbyqxmd.com/read/28539736/antiprotozoal-activities-of-tiliroside-and-other-compounds-from-sphaeralcea-angustifolia-cav-g-don
#11
Fernando Calzada, Jose Correa Basurto, Elizabeth Barbosa, Claudia Velázquez, Normand García Hernández, R M Ordoñez Razo, David Mendez Luna, Lilian Yepez Mulia
BACKGROUND: Sphaeralcea angustifolia (Malvaceae) is extensively used in Mexican traditional medicine for the treatment of gastrointestinal disorders such as diarrhea and dysentery. OBJECTIVE: The current study was to validate the traditional use of S. angustifolia for the treatment of diarrhea and dysentery on biological grounds using in vitro antiprotozoal activity and computational experiments. MATERIALS AND METHODS: The ethanol extract, subsequent fractions, flavonoids, phenolic acids, and a sterol were evaluated on Entamoeba histolytica and Giardia lamblia trophozoites...
April 2017: Pharmacognosy Research
https://www.readbyqxmd.com/read/28539733/molecular-docking-of-phytoligands-to-the-viral-protein-receptor-p-monodon-rab7
#12
Jerrine Joseph, Raj Bhaskaran, Muthusamy Kaliraj, Muthiyah Muthuswamy, Arumugam Suresh
The development of shrimp aquaculture has been severely affected by viral diseases resulting in a huge economic burden to the industry. White spot disease (WSD) has caused severe mortality in farmed shrimp in many countries. Globally aquaculture industries face huge economic losses due to rapid spread of White Spot Syndrome Virus (WSSV) disease that can cause 100% mortality in a short period of 3-10 days. In the present study in order to prevent the spread of WSSV disease in shrimps, the receptor, PmRab7 has been chosen as the drug target...
2017: Bioinformation
https://www.readbyqxmd.com/read/28539243/synthesis-sar-and-molecular-docking-studies-of-benzo-d-thiazole-hydrazones-as-potential-antibacterial-and-antifungal-agents
#13
Gao-Feng Zha, Jing Leng, N Darshini, T Shubhavathi, H K Vivek, Abdullah M Asiri, Hadi M Marwani, K P Rakesh, N Mallesha, Hua-Li Qin
A series of new benzo[d]thiazole-hydrazones analogues were synthesized and screened for their in vitro antibacterial and antifungal activities. The results revealed that compounds 13, 14, 15, 19, 20, 28 and 30 exhibited superior antibacterial potency compared to the reference drug chloramphenicol and rifampicin. Compounds 5, 9, 10, 11, 12, 28 and 30 were found to be good antifungal activity compared to the standard drug ketoconazole. A preliminary study of the structure-activity relationship (SAR) revealed that the antimicrobial activity depended on the effect of different substituents on the phenyl ring...
May 13, 2017: Bioorganic & Medicinal Chemistry Letters
https://www.readbyqxmd.com/read/28539219/discovery-of-pyrazolo-1-5-a-pyrimidine-3-carbonitrile-derivatives-as-a-new-class-of-histone-lysine-demethylase-4d-kdm4d-inhibitors
#14
Zhen Fang, Tian-Qi Wang, Hui Li, Guo Zhang, Xiao-Ai Wu, Li Yang, Yu-Lan Peng, Jun Zou, Lin-Li Li, Rong Xiang, Sheng-Yong Yang
Herein we report the discovery of a series of new small molecule inhibitors of histone lysine demethylase 4D (KDM4D). Molecular docking was first performed to screen for new KDM4D inhibitors from various chemical databases. Two hit compounds were retrieved. Further structural optimization and structure-activity relationship (SAR) analysis were carried out to the more selective one, compound 2, which led to the discovery of several new KDM4D inhibitors. Among them, compound 10r is the most potent one with an IC50 value of 0...
May 3, 2017: Bioorganic & Medicinal Chemistry Letters
https://www.readbyqxmd.com/read/28539091/in-silico-identification-of-potential-drug-compound-against-peroxisome-proliferator-activated-receptor-gamma-by-virtual-screening-and-toxicity-studies-for-treatment-of-diabetic-nephropathy
#15
Smrita Singh, Aparajita Mohanty
Diabetic Nephropathy is a serious complication of Diabetes Mellitus. Current therapeutic strategies of Diabetic Nephropathy are based on control of modifiable risks like hypertension, glucose levels, and dyslipidemia. Peroxisome proliferator activated receptor-gamma (PPAR-γ) is implicated in several metabolic syndromes including Diabetic Nephropathy, besides obesity, insulin insensitivity, dislipidemia, inflammation and hypertension. In the present study, virtual screening of 617 compounds from two different public databases was done against PPAR- γ with an objective to find a possible lead compound...
May 24, 2017: Journal of Biomolecular Structure & Dynamics
https://www.readbyqxmd.com/read/28539061/chemical-composition-and-%C3%AE-amylase-inhibitory-activity-of-the-essential-oil-from-sabina-chinensis-cv-kaizuca-leaves
#16
Dongyu Gu, Chen Fang, Jiao Yang, Minjing Li, Hengming Liu, Yi Yang
Sabina chinensis cv. Kaizuca (SCK) is a variant of S. chinensis L. The essential oil from its leaves exhibited α-amylase inhibitory activity in vitro and the IC50 value was 187.08 ± 0.56 μg/mL. Nineteen compounds were identified from this essential oil by gas chromatography-mass spectrometry (GC-MS) analysis. The major compounds identified were bornyl acetate (42.6%), elemol (20.5%), β-myrcene (13.7%) and β-linalool (4.0%). In order to study the reason of the α-amylase inhibitory activity of this essential oil, the identified compounds were docked with α-amylase by molecular docking individually...
May 25, 2017: Natural Product Research
https://www.readbyqxmd.com/read/28538206/spectroscopic-far-or-terahertz-mid-infrared-and-raman-investigation-thermal-analysis-and-biological-activity-of-piplartine
#17
Anubha Srivastava, T Karthick, B D Joshi, Rashmi Mishra, Poonam Tandon, A P Ayala, Javier Ellena
Research in the field of medicinal plants including Piper species like long pepper (Piper longum L.- Piperaceae) is increasing all over the world due to its use in traditional and Ayurvedic medicine. Piplartine (piperlongumine, 5,6-dihydro-1-[(2E)-1-oxo-3-(3,4,5-trimethoxyphenyl)-2-propenyl]-2(1H)-pyridinone), a biologically active alkaloid/amide was isolated from the phytochemical investigations of Piper species, as long pepper. This alkaloid has cytotoxic, anti-fungal, anti-diabetic, anti-platelet aggregation, anti-tumoral, anxiolytic, anti-depressant, anti-leishmanial, and genotoxic activities, but, its anticancer property is the most promising and has been widely explored...
May 5, 2017: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/28537197/saffron-carotenoids-crocin-and-crocetin-binding-to-human-serum-albumin-as-investigated-by-different-spectroscopic-methods-and-molecular-docking
#18
Moslem Jafarisani, S Zahra Bathaie, Mir F Mousavi
Therapeutic effects of saffron ingredients were studied in some diseases. The pharmacokinetics and pharmacodynamics of these ingredients were also studied, but their transport mechanism is not clearly known. Serum albumin has been known as the most important transporter of many drugs in the body that affects their disposition, transportation and bioavailability. Here, we investigated the interaction of crocin (Cro) with HSA, for the first time, and compared with the crocetin (Crt)-HSA interaction. UV and fluorescence spectroscopy, circular dichroism (CD) and molecular docking was applied to investigate the possibility and mechanism of binding of HSA with these natural carotenoids...
May 24, 2017: Journal of Biomolecular Structure & Dynamics
https://www.readbyqxmd.com/read/28537140/molecular-modeling-driven-approach-for-identification-of-janus-kinase-1-inhibitors-through-3d-qsar-docking-and-molecular-dynamics-simulations
#19
Ramesh Itteboina, Srilata Ballu, Sree Kanth Sivan, Vijjulatha Manga
Janus kinase 1 (JAK 1) belongs to the JAK family of intracellular nonreceptor tyrosine kinase. JAK-signal transducer and activator of transcription (JAK-STAT) pathway mediate signaling by cytokines, which control survival, proliferation and differentiation of a variety of cells. Three-dimensional quantitative structure activity relationship (3 D-QSAR), molecular docking and molecular dynamics (MD) methods was carried out on a dataset of Janus kinase 1(JAK 1) inhibitors. Ligands were constructed and docked into the active site of protein using GLIDE 5...
May 24, 2017: Journal of Receptor and Signal Transduction Research
https://www.readbyqxmd.com/read/28536876/design-and-one-pot-synthesis-of-2-thiazolylhydrazone-derivatives-as-influenza-neuraminidase-inhibitors
#20
Keyang Yuan, Mengwu Xiao, Ying Tan, Jiao Ye, Yongle Xie, Xiaoxiao Sun, Aixi Hu, Wenwen Lian, Ailin Liu
Two series of novel 2-thiazolylhydrazone derivatives were designed and synthesized via one-pot reaction of benzaldehyde derivatives, [Formula: see text]-haloketones and thiosemicarbazide. The structures of compounds 1 and 2 were characterized by [Formula: see text] NMR and [Formula: see text] NMR, and compound 1g was further confirmed by X-ray crystallography. All of the target compounds were evaluated for their NA inhibitory activity against influenza viral neuraminidase (H1N1) in vitro, and the results showed that many compounds exhibited moderate to strong inhibitory activities against influenza viral neuraminidase (H1N1)...
May 23, 2017: Molecular Diversity
keyword
keyword
42951
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"