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ADME in silico

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https://www.readbyqxmd.com/read/28636542/niaoduqing-granules-relieve-chronic-kidney-disease-symptoms-by-decreasing-renal-fibrosis-and-anemia
#1
Xu Wang, Suyun Yu, Qi Jia, Lichuan Chen, Jinqiu Zhong, Yanhong Pan, Peiliang Shen, Yin Shen, Siliang Wang, Zhonghong Wei, Yuzhu Cao, Yin Lu
NiaoDuQing (NDQ) granules, a traditional Chinese medicine, has been clinically used in China for over fourteen years to treat chronic kidney disease (CKD). To elucidate the mechanisms underlying the therapeutic benefits of NDQ, we designed an approach incorporating chemoinformatics, bioinformatics, network biology methods, and cellular and molecular biology experiments. A total of 182 active compounds were identified in NDQ granules, and 397 putative targets associated with different diseases were derived through ADME modelling and target prediction tools...
June 14, 2017: Oncotarget
https://www.readbyqxmd.com/read/28628860/in-silico-modeling-on-adme-properties-of-natural-products-classification-models-for-blood-brain-barrier-permeability-its-application-to-traditional-chinese-medicine-and-in-vitro-experimental-validation
#2
Xiuqing Zhang, Ting Liu, Xiaohui Fan, Ni Ai
In silico modeling of blood-brain barrier (BBB) permeability plays an important role in early discovery of central nervous system (CNS) drugs due to its high-throughput and cost-effectiveness. Natural products (NP) have demonstrated considerable therapeutic efficacy against several CNS diseases. However, BBB permeation property of NP is scarcely evaluated both experimentally and computationally. It is well accepted that significant difference in chemical spaces exists between NP and synthetic drugs, which calls into doubt on suitability of available synthetic chemical based BBB permeability models for the evaluation of NP...
June 7, 2017: Journal of Molecular Graphics & Modelling
https://www.readbyqxmd.com/read/28609624/in-silico-absorption-distribution-metabolism-excretion-and-pharmacokinetics-adme-pk-utility-and-best-practices-an-industry-perspective-from-the-international-consortium-for-innovation-through-quality-in-pharmaceutical-development
#3
Franco Lombardo, Prashant V Desai, Rieko Arimoto, Kelly E Desino, Holger Fischer, Christopher E Keefer, Carl Petersson, Susanne Winiwarter, Fabio Broccatelli
In silico tools to investigate absorption, distribution, metabolism, excretion and pharmacokinetics (ADME-PK) properties of new chemical entities are an integral part of the current industrial drug discovery paradigm. While many companies are active in the field, scientists engaged in this area don't necessarily share the same background and have limited resources when seeking guidance on how to initiate and maintain an in silico ADME-PK infrastructure in an industrial setting. This work summarizes the views of a group of industrial in silico and experimental ADME scientists, participating in the In Silico ADME Working Group, a subgroup of the International Consortium for Innovation through Quality in Pharmaceutical Development (IQ) Drug Metabolism Leadership Group...
June 13, 2017: Journal of Medicinal Chemistry
https://www.readbyqxmd.com/read/28595533/recent-advances-of-computational-modeling-for-predicting-drug-metabolism-a-perspective
#4
Supratik Kar, Jerzy Leszczynski
Absorption, Distribution, Metabolism, Excretion (ADME) properties along with drug induced adverse effects are the major reasons for the late stage failure of drug candidates as well as cause for the expensive withdrawal of many approved drugs from the market. Considering adverse effects of drugs, metabolism factor has great importance in medicinal chemistry and clinical pharmacology because it influences the deactivation, activation, detoxification and toxification of drugs. Computational methods are effective approaches to reduce the number of safety issues by analyzing possible links between chemical structures and metabolism followed by adverse effects, as they serve the integration of information on several levels to enhance the reliability of outcomes...
June 6, 2017: Current Drug Metabolism
https://www.readbyqxmd.com/read/28579399/prevention-of-icaa-regulated-poly-n-acetyl-glucosamine-formation-in-staphylococcus-aureus-biofilm-through-new-drug-like-inhibitors-in-silico-approach-and-md-simulation-study
#5
Ayushi Gupta, Swechha Mishra, Sangeeta Singh, Sonali Mishra
OBJECTIVES: The effectiveness of various ligands against the protein structure of IcaA of the IcaABCD gene locus of Staphylococcus aureus were examined using the approach of structure based drug designing in reference with the protein's efficiency to form biofilms. RESULTS: Four compounds CID42738592, CID90468752, CID24277882, and CID6435208 were secluded from a database of 31,242 inhibitory ligands on the justification of the evaluated values falling under the four - tier structure based virtual screening...
June 1, 2017: Microbial Pathogenesis
https://www.readbyqxmd.com/read/28549802/design-synthesis-and-biological-evaluation-of-novel-androst-3-5-diene-3-carboxylic-acid-derivatives-as-inhibitors-of-5%C3%AE-reductase-type-1-and-2
#6
Kejing Lao, Jie Sun, Chong Wang, Weiting Lyu, Boshen Zhou, Ruheng Zhao, Qian Xu, Qidong You, Hua Xiang
5α-Reductase is a key enzyme responsible for dihydrotestosterone biosynthesis and has been recognized as an important target for discovering new drugs against benign prostatic hyperplasia (BPH). In this study, a series of novel steroidal androst-3,5-diene-3-carboxylic acids have been designed and synthesized. Biological evaluations were performed on their 5α-reductase inhibitory activities by both in vitro enzyme inhibition assay and in vivo by prostate weighing method. Results showed that most of them displayed excellent 5α-reductase inhibitory potency...
May 24, 2017: Steroids
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
#7
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/28533752/protocatechuic-acid-a-phenolic-from-sansevieria-roxburghiana-leaves-suppresses-diabetic-cardiomyopathy-via-stimulating-glucose-metabolism-ameliorating-oxidative-stress-and-inhibiting-inflammation
#8
Niloy Bhattacharjee, Tarun K Dua, Ritu Khanra, Swarnalata Joardar, Ashis Nandy, Achintya Saha, Vincenzo De Feo, Saikat Dewanjee
Persistent hyperglycemia, impairment of redox status and establishment of inflammatory pathophysiology integrally play important role in the pathogenesis of diabetic cardiomyopathy (DC). Present study examined the therapeutic potential of protocatechuic acid isolated from the Sansevieria roxburghiana rhizomes against DC employing rodent model of type 2 diabetes (T2D). T2D was induced by high fat diet + a low-single dose of streptozotocin (35 mg/kg, i.p.). T2D rats exhibited significantly (p < 0.01) high fasting blood glucose level...
2017: Frontiers in Pharmacology
https://www.readbyqxmd.com/read/28529482/mode-of-action-analyses-of-neferine-a-bisbenzylisoquinoline-alkaloid-of-lotus-nelumbo-nucifera-against-multidrug-resistant-tumor-cells
#9
Onat Kadioglu, Betty Y K Law, Simon W F Mok, Su-Wei Xu, Thomas Efferth, Vincent K W Wong
Neferine, a bisbenzylisoquinoline alkaloid isolated from the green seed embryos of Lotus (Nelumbo nucifera Gaertn), has been previously shown to have various anti-cancer effects. In the present study, we evaluated the effect of neferine in terms of P-glycoprotein (P-gp) inhibition via in vitro cytotoxicity assays, R123 uptake assays in drug-resistant cancer cells, in silico molecular docking analysis on human P-gp and in silico absorption, distribution, metabolism, and excretion (ADME), quantitative structure activity relationships (QSAR) and toxicity analyses...
2017: Frontiers in Pharmacology
https://www.readbyqxmd.com/read/28526475/identification-and-preliminary-structure-activity-relationships-of-1-indanone-derivatives-as-novel-indoleamine-2-3-dioxygenase-1-ido1-inhibitors
#10
Dingding Gao, Yingxia Li
Indoleamine 2,3-dioxygenase 1 (IDO1) plays a vital role in the catabolism of tryptophan along with the kynurenine pathway which is involved in many human diseases including cancer, Alzheimer's disease, etc. In this study, compound 1 bearing a 1-Indanone scaffold was identified as a novel IDO1 inhibitor by structure-based virtual screening, with moderate to good enzymatic and cellular inhibitory activities. Also, surface plasmon resonance analysis validated the direct interaction between compound 1 and IDO1 protein...
May 10, 2017: Bioorganic & Medicinal Chemistry
https://www.readbyqxmd.com/read/28512990/luminescence-circular-dichroism-and-in-silico-studies-of-binding-interaction-of-synthesized-naphthylchalcone-derivatives-with-bovine-serum-albumin
#11
Sharda Pasricha, Deepti Sharma, Himanshu Ojha, Pragya Gahlot, Mallika Pathak, Mitra Basu, Raman Chawla, Sugandha Singhal, Anju Singh, Rajeev Goel, Shrikant Kukreti, Shefali Shukla
Chalcones possess various biological properties, for example, antimicrobial, anti-inflammatory, analgesic, antimalarial, anticancer, antiprotozoal and antitubercular activity. In this study, naphthylchalcone derivatives were synthesized and characterized using (1) H NMR (13) C NMR, Fourier transform infrared and mass techniques. Yields for all derivatives were found to be >90%. Protein-drug interactions influence the absorption, distribution, metabolism and excretion (ADME) properties of a drug. Therefore, to establish whether the synthesized naphthylchalcone derivatives can be used as drugs, their binding interaction toward a serum protein (bovine serum albumin) was investigated using fluorescence, circular dichroism and molecular docking techniques under physiological conditions...
May 16, 2017: Luminescence: the Journal of Biological and Chemical Luminescence
https://www.readbyqxmd.com/read/28479300/p2x7-receptor-antagonism-implications-in-diabetic-retinopathy
#12
Chiara Bianca Maria Platania, Giovanni Giurdanella, Luisa Di Paola, Gian Marco Leggio, Filippo Drago, Salvatore Salomone, Claudio Bucolo
Diabetic retinopathy (DR) is the most frequent complication of diabetes and one of leading causes of blindness worldwide. Early phases of DR are characterized by retinal pericyte loss mainly related to concurrent inflammatory process. Recently, an important link between P2X7 receptor (P2X7R) and inflammation has been demonstrated indicating this receptor as potential pharmacological target in DR. Here we first carried out an in silico molecular modeling study in order to characterize the allosteric pocket in P2X7R, and identify a suitable P2X7R antagonist through molecular docking...
May 4, 2017: Biochemical Pharmacology
https://www.readbyqxmd.com/read/28458366/novel-polyfunctional-pyridines-as-anticancer-and-antioxidant-agents-synthesis-biological-evaluation-and-in-silico-adme-t-study
#13
Mona Hany Badr, Sherif Ahmed Fawzi Rostom, Mohammed Fouad Radwan
Two series of novel alkoxylated 2-oxo(imino)-3-pyridinecarbonitriles (structurally-relevant to some reported anticancer pyridines with phosphodiesterase 3A (PDE3A) inhibitory activity) were synthesized and evaluated for their in vitro differential tumor cell growth inhibitory potential against the breast MCF7, hepatocellular Hep-G2, colon CACO-2 cell lines, and a normal human foreskin fibroblast Hs27 cell line. Compounds 8, 16 and 19 displayed recognizable growth inhibitory ability and selectivity towards the breast MCF7 (LC50 19...
2017: Chemical & Pharmaceutical Bulletin
https://www.readbyqxmd.com/read/28375027/characterisation-of-data-resources-for-in-silico-modelling-benchmark-datasets-for-adme-properties
#14
K R Przybylak, J C Madden, E Covey-Crump, L Gibson, C Barber, M Patel, M T D Cronin
The cost of in vivo and in vitro screening of ADME properties of compounds has motivated efforts to develop a range of in silico models. At the heart of the development of any computational model are the data; high quality data are essential for developing robust and accurate models. The characteristics of a dataset, such as its availability, size, format and type of chemical identifiers used, influence the modelability of the data. Areas covered: This review explores the usefulness of publicly available ADME datasets for researchers to use in the development of predictive models...
April 23, 2017: Expert Opinion on Drug Metabolism & Toxicology
https://www.readbyqxmd.com/read/28359246/in-silico-in-vitro-identification-of-structure-activity-relationship-pattern-of-serpentine-gallic-acid-targeting-pi3k%C3%AE-as-potential-anticancer-target
#15
Pooja Sharma, Aparna Shukla, Komal Kalani, Vijaya Dubey, Suaib Luqman, S K Srivastava, Feroz Khan
Natural products showed anticancer activity and often induce apoptosis or autophagy in cancer cells through the PI3K/Akt/mTOR signaling pathways. The potential of natural products as PI3Ks inhibitors has been reported, which suggest PI3Ks a promising anticancer target. Phosphoinositide 3-kinase (PI3K) is a family of related intracellular signal transducer enzymes or lipid kinases that regulate different cellular processes involved in cancer. In the studied work, anticancer potential of two active plant secondary metabolites, namely gallic acid and serpentine was evaluated against PI3Ks, especially gamma isoform and compared with the wortmannin, a steroid metabolite of the fungi and a non-specific covalent known inhibitor of PI3Ks, based on in-silico QSAR, molecular docking, eADMET and in-vitro activity...
March 30, 2017: Current Cancer Drug Targets
https://www.readbyqxmd.com/read/28302029/in-silico-adme-studies-for-new-drug-discovery-from-chemical-compounds-to-chinese-herbal-medicines
#16
Guojun Yan, Xiaobing Wang, Zhou Chen, Xianhui Wu, Jinhuo Pan, Yushen Huang, Gang Wan, Zhaogang Yang
Nowadays, in-silico tools are widely used to provide the potential structure of the metabolites formed depending on the site of metabolism. These methods can also highlight the molecular moieties that help to direct the molecule into the cytochrome cavity so that the site of metabolism is in proximity to the catalytic center. In this mini-review, we summarized three aspects of the in-silico methods in the application of prediction the ADME (absorption, distribution, metabolism and excretion) properties of compounds: structure-based approaches for predicting molecular modeling of drug metabolizing enzymes; in-silico metabolite prediction; and pharmacophore models for analysis substrate specificity...
March 15, 2017: Current Drug Metabolism
https://www.readbyqxmd.com/read/28273638/antimalarial-activity-and-safety-assessment-of-flueggea-virosa-leaves-and-its-major-constituent-with-special-emphasis-on-their-mode-of-action
#17
Shiv Vardan Singh, Ashan Manhas, Yogesh Kumar, Sonali Mishra, Karuna Shanker, Feroz Khan, Kumkum Srivastava, Anirban Pal
A clinical emergency stands due to the appearance of drug resistant Plasmodium strains necessitate novel and effective antimalarial chemotypes, where plants seem as the prime option, especially after the discovery of quinine and artemisinin. The present study was aimed towards bioprospecting leaves of Flueggea virosa for its antimalarial efficacy and active principles. Crude hydro-ethanolic extract along with solvent derived fractions were tested in vitro against Plasmodium falciparum CQ sensitive (3D7) and resistant (K1) strains, where all the fractions exhibited potential activity (IC50 values <10μg/mL) against both the strains...
May 2017: Biomedicine & Pharmacotherapy, Biomédecine & Pharmacothérapie
https://www.readbyqxmd.com/read/28271460/structural-evaluation-and-binding-mode-analysis-of-ccl19-and-ccr7-proteins-identification-of-novel-leads-for-rheumatic-and-autoimmune-diseases-an-insilico-study
#18
Santhi Prada Vellanki, Ramasree Dulapalli, Bhargavi Kondagari, Navaneetha Nambigari, Rajender Vadija, Vishwanath Ramatenki, Rama Krishna Dumpati, Uma Vuruputuri
The Human Chemokine (C-C motif) ligand 19 (CCL19) protein plays a major role in rheumatic and autoimmune diseases. The 3D models of the CCL19 and its receptor CCR7 are generated using homology modeling and are validated using standard computational protocols. Disulfide bridges identified in 3D model of CCL19 protein give extra stability to the overall protein structure. The active site region of protein CCL19, containing N-terminal amino acid residues (Gly22 to Leu31), is predicted using in silico techniques...
March 7, 2017: Interdisciplinary Sciences, Computational Life Sciences
https://www.readbyqxmd.com/read/28237663/novel-multi-substituted-benzyl-acridone-derivatives-as-survivin-inhibitors-for-hepatocellular-carcinoma-treatment
#19
Bin Zhang, Ning Wang, Cunlong Zhang, Chunmei Gao, Wei Zhang, Kang Chen, Weibin Wu, Yuzong Chen, Chunyan Tan, Feng Liu, Yuyang Jiang
Sorafenib was the only small-molecule drug approved by FDA for treatment of the advanced hepatocellular carcinoma (HCC). Recent study indicated that YM155 was a promising agent for HCC cells with high survivin expression, however, the antitumor activity needs to be further improved. Based on molecular docking and rational design method, a series of multi-substituted benzyl acridone derivatives were designed and synthesized. MTT assay indicated that some of the synthesized compounds displayed better antiproliferative activity against HepG2 cells than YM155...
March 31, 2017: European Journal of Medicinal Chemistry
https://www.readbyqxmd.com/read/28215152/biological-activities-of-sesquiterpene-lactones-isolated-from-the-genus-centaurea-l-asteraceae
#20
Marina Sokovic, Ana Ciric, Jasmina Glamoclija, Helen Skaltsa
BACKGROUND: In recent years, a growing interest has developed in the field of biological activity of plant metabolites. Research in this area considering antimicrobial, antioxidant, cytotoxic, anti-inflammatory, and other properties, is currently expanding, reporting various species to possess such biological effects. Among them, Centaurea species are well known to be used in ethnomedicine. The Centaurea genus (Asteraceae) is represented by more than 500 species, mostly located in the Mediterranean region and Western Asia...
February 15, 2017: Current Pharmaceutical Design
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