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Current Computer-aided Drug Design

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https://www.readbyqxmd.com/read/29773067/in-silico-molecular-docking-and-adme-studies-of-1-3-4-thiadiazole-derivatives-in-relation-to-in-vitro-pon1-activity
#1
Belgin Sever, Kaan Kucukoglu, Hayrunnisa Nadaroglu, Mehlika Dilek Altintop
BACKGROUND: Paraoxonase 1 (PON1) is a paraoxonase, arylesterase and lactonase associated with protection of lipoproteins and cell membranes against oxidative modification. OBJECTIVE: Based on antioxidative properties of PON1 and widely usage of 1,3,4-thiadiazole derivatives in pharmaceutical, agricultural, and materials chemistry, herein we aimed to evaluate PON1 activator potentials of 1,3,4-thiadiazole based compounds. METHOD: 2-[[5-(2,4-Difluoro/dichlorophenylamino)-1,3,4-thiadiazol-2-yl]thio] acetophenone derivatives (1-18), previously synthesized by our research group, were in vitro evaluated for their activator effects on PON1 which was purified using ammonium sulfate precipitation (60-80%) and DEAE-Sephadex anion exchange chromatography...
May 17, 2018: Current Computer-aided Drug Design
https://www.readbyqxmd.com/read/29769007/qsar-and-docking-studies-on-piperidyl-cyclohexylurea-derivatives-for-prediction-of-selective-and-potent-inhibitor-of-matriptase
#2
Agha Zeeshan Mirza, Hina Shamshad
QSAR models as PLS, GFA, and 3D were developed for series of matriptase inhibitors using 35 piperidyl-cyclohexylurea compounds. The training and test sets were divided into a set of 28 and 8 compounds, respectively and the pki values of each compound were used in the analysis. Docking and alignment methodologies were used to develop models in 3D QSAR. The best models among all were selected on the basis of regression statistics as r2, predictive r2 and Friedman Lack of fit measure. Hydrogen donors and rotatable bonds were found to be positively correlated properties for this target...
May 16, 2018: Current Computer-aided Drug Design
https://www.readbyqxmd.com/read/29766822/2-5-disubstituted-phthalimides-design-synthesis-and-anticonvulsant-activity-in-scptz-and-mes-models
#3
Atefeh Saadabadi, Babak Kohen, Maryam Irandoust, Hamed Shafaroudi, Tara Mohammadpour, Mahdi Rezayat, Asghar Davood
In this study, fifteenth new 2,5-disubstituted analgouges of phthalimide were designed and synthesized using the appropriate synthetic route to evaluate anticonvulsant activity against the maximal electroshock (MES) and subcutaneous pentylenetetrazole (scPTZ) compare to phenytoin as a positive control. The structures of the synthesized compounds were confirmed by FT-IR, H-NMR, C-NMR and MASS spectroscopy. All the tested compounds were found to be effective in the PTZ model at the dose of 60 mg/kg and most of the compounds showed protection against MES test indicative of their ability to inhibit the seizure spread at the all dose ranges...
May 15, 2018: Current Computer-aided Drug Design
https://www.readbyqxmd.com/read/29766821/docking-and-3d-qsar-studies-on-substituted-cyclobutylphenyl-quinoline-derivatives-as-inhibitors-of-bacterial-dna-gyrase
#4
Rucha R Wani, Hemchandra K Chaudhari
Docking and 3D QSAR studies were performed on Inhibitor of Bacterial DNA gyrase to develop a predictive Common Pharmacophore Hypothesis (CPH) and use it for alignment in PHASE; with a diverse set of 58 bacterial DNA gyrase inhibitors. A five point CPH with H-bond acceptor(A), Hydrophobic (H), Hydrogen bond Donor(D), Aromatic ring(R), a basic or positively ionizable feature. From them, the best pharmacophore hypothesis AAAPR gives a statistically significant and 3D QSAR model with 0.92 as R-squared value and 0...
May 15, 2018: Current Computer-aided Drug Design
https://www.readbyqxmd.com/read/29766820/salient-aspects-of-pbp2a-inhibition-a-qsar-study
#5
Adewale J Ogunleye, Gabriel O Eniafe, Olumide K Inyang, Benjamin Adewumi, Olaposi I Omotuyi
Backgound: 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 descriptors (1, 2, & 3-D) from compounds targeting PBP2A in vivo. METHODS: 37 (training set: 26, test set: 11) PBP2A-inhibitors were submitted for descriptor generation after which an unsupervised, non-exhaustive genetic algorithm (GA) was deployed for fishing out the best descriptor subset...
May 15, 2018: Current Computer-aided Drug Design
https://www.readbyqxmd.com/read/29766819/synthesis-in-silico-molecular-docking-and-pharmacokinetic-studies-in-vitro-antimycobacterial-and-antimicrobial-studies-of-new-imidozolones-clubbed-with-thiazolidinedione
#6
Imran H Khan, Navin B Patel, Vatsal M Patel
BACKGROUND: A series of (E)-5-(4-((Z)-4-substitutedbenzylidene/2-thienylmethylene-5-oxo-2-phenyl-4,5-dihydro-1H-imidazol-1-yl) benzylidene)thiazolidine-2,4-dione were synthesized and evaluated for antimycobacterial and antimicrobial activity. All these ligands were docked against protein (InhA) Enoyl-ACP reductase of the type II fatty acid syntase (FAS-II) system, (PDB ID: 4COD). OBJECTIVE: In this report we have designed and synthesized azole scaffolds with good antitubercular activities as there is a real need to develop new candidates with less toxicity and more efficient toward pathogen...
May 15, 2018: Current Computer-aided Drug Design
https://www.readbyqxmd.com/read/29756584/4d-qsar-study-of-some-pyrazole-pyridine-carboxylic-acid-derivatives-by-electron-conformational-genetic-algorithm-method
#7
Burak Tuzun, Sevtap Caglar Yavuz, Nazmiye Sabanci, Emin Saripinar
In the present work, pharmacophore identification and biological activity prediction for 86 pyrazole pyridine carboxylic acid derivatives were made using the electron conformational genetic algorithm approach which was introduced as a 4D-QSAR analysis by us in recent years. In the light of the data obtained from quantum chemical calculations at HF/6-311 G** level, the electron conformational matrices of congruity (ECMC) were constructed by EMRE software. Comparing the matrices, electron conformational submatrix of activity (ECSA, Pha) was revealed that are common for these compounds within a minimum tolerance...
May 13, 2018: Current Computer-aided Drug Design
https://www.readbyqxmd.com/read/29756583/4d-qsar-studies-using-a-new-descriptor-of-the-klopman-index-antibacterial-activities-of-sulfone-derivatives-containing-1-3-4-oxadiazole-moiety-based-on-mcet-model
#8
Yahya Guzel, Ertugrul Aslan, Burcin Turkmenoglu, E Mesut Su
In this paper, we have introduced a new atomic descriptor with Klopman index to determine the local reactive sites of the molecular systems during electrophilic, nucleophilic attacks. This index, similar to other local reactivity descriptors but more advanced, has been used as a realistic descriptor to discover new aspects of molecular structure. Nonlinear least squares (NLLS) methods to define the parameters maximizing the fit between the observed points and the computed simulation results were performed according to the Levenberg-Marquardt (LM) algorithm...
May 13, 2018: Current Computer-aided Drug Design
https://www.readbyqxmd.com/read/29756582/polypharmacology-approach-against-migraine-with-aura-and-brain-edema-for-the-development-of-an-efficient-inhibitor-and-its-analogues
#9
Samawia Rizwan, Asim Mehmood, Irum Khalid, Muhammad Saad Khan, Qudsia Yousafi, Hayssam M Ali, Mohamed S Elshikh, Saima Kalsoom, Hamid Rashid
Polypharmacology is a design or use of pharmaceutical agents in which single drug is used to treat multiple diseases. Aquaporin proteins are identified to treat migraine with aura and brain edema. This study focuses on Aquaporin-1 and Aquaporin-4. AQP-1 is expressed in small afferent sensory nerve fibers. Over-expression of peripheral nervous system causes migraine. AQP-4 is an abundant channel water protein in brain that regulates water transport to prevent homeostasis. Over-expression of AQP-4 contributes to water imbalance in ischemic pathology resulting in cerebral edema...
May 13, 2018: Current Computer-aided Drug Design
https://www.readbyqxmd.com/read/29741142/combinatorial-design-of-molecule-using-activity-linked-substructural-topological-information-as-applied-to-antitubercular-compounds
#10
Chandan Raychaudhury, Md Imbesat Hassan Rizvi, Debnath Pal
BACKGROUND: Generating a large number of compounds using combinatorial methods increases the possibility of finding novel bioactive compounds. Although some combinatorial structure generation algorithms are available, any method for generating structures from activity-linked substructural topological information is not yet reported. OBJECTIVE: To develop a method using graph-theoretical techniques for generating structures of antitubercular compounds combinatorially from activity-linked substructural topological information, predict activity and prioritize and screen potential drug candidates...
May 9, 2018: Current Computer-aided Drug Design
https://www.readbyqxmd.com/read/29732977/rational-discovery-of-novel-squalene-synthase-inhibitors-through-pharmacophore-modelling
#11
Avani B Chokshi, Mahesh T Chhabria, Pritesh R Desai
INTRODUCTION: In the present research work, a pharmacophore based virtual screening was performed using Discovery Studio 2.1 for the discovery of some novel molecules as inhibitors of Squalene Synthase Enzyme, a key enzyme in cholesterol biosynthetic pathway. Methos: A quantitative pharmacophore HypoGen was generated and the best HypoGen, had two ring aromatic and one hydrogen bond acceptor lipid features. The best HypoGen showed a very good correlation coefficient (r = 0.901) with satisfactory cost analysis...
May 7, 2018: Current Computer-aided Drug Design
https://www.readbyqxmd.com/read/29732991/identification-of-hydroxamic-acid-based-selective-hdac1-inhibitors-computer-aided-drug-design-studies
#12
Preeti Patel, Vijay K Patel, Avineesh Singh, Talha Jawaid, Mehnaz Kamal, Harish Rajak
BACKGROUND: Histone deacetylase 1 (HDAC1) over expression is responsible for carcinogenesis by promoting epigenetic silence of tumour suppressor genes. Thus, HDAC1 inhibitors has came out as the potential therapeutic leads against multiple human cancers, as they can block the activity of particular HDACs, renovate the expression of several tumour suppressor genes and bring about cell differentiation, cell cycle arrest and apoptosis. METHODS: The present research work comprises of atom-based 3D-QSAR, docking, molecular dynamic simulations and DFT (density functional theory) studies on a diverse series of hydroxamic acid derivatives as selective HDAC1 inhibitors...
May 1, 2018: Current Computer-aided Drug Design
https://www.readbyqxmd.com/read/29701159/beware-of-external-validation-a-comparative-study-of-several-validation-techniques-used-in-qsar-modelling
#13
Subhabrata Majumdar, Subhash C Basak
BACKGROUND: Proper validation is an important aspect of QSAR modelling. External validation is one of the widely used validation methods in QSAR where the model is built on a subset of the data and validated on the rest of the samples. However, its effectiveness for datasets with a small number of samples but large number of predictors remains suspect. OBJECTIVE: Calculating hundreds or thousands of molecular descriptors using currently available software has become the norm in QSAR research, owing to computational advances in the past few decades...
April 26, 2018: Current Computer-aided Drug Design
https://www.readbyqxmd.com/read/29701158/molecular-docking-in-silico-admet-study-and-development-of-1-6-dihydropyrimidine-derivative-as-protein-tyrosine-phosphatase-inhibitor-an-approach-to-design-and-develop-antidiabetic-agents
#14
Ashish D Patel, Rahul Barot, Inaxi Parmar, Ishan Panchal, Umang Shah, Mehul Patel, Bharat Mishtry
1,6-Dihydropyrimidine exerts notable pharmacological efficiency and emerged as integral backbones for treatment of type-II diabetes mellitus. To optimize the in vitro and in-silico study we carried out on substituted 1,6-Dihydropyrimidine. The objective of the present study is to evaluate the binding interaction of 1,6-Dihydropyrimidine compounds with protein tyrosine phosphatase (PTP1B) enzyme and also check ADME/T properties of best scored compounds. The in-silico study (docking) was carried out through target protein tyrosine phosphatase (PTP1B) retrieved from protein data bank having PDB ID: 2QBS and the anti diabetic activity of the test compounds was tested against protein tyrosine phosphatase (PTP1B) enzyme by using Calbiochem® PTP1B colorimetric assay kit...
April 26, 2018: Current Computer-aided Drug Design
https://www.readbyqxmd.com/read/29692260/identification-of-n-benzylated-indole-mannich-bases-as-potential-anti-tb-agents-by-using-computational-studies-and-molecular-hybridisation-technique
#15
M Murali Krishna Kumar, J Risy Namratha, K Purna Nagasree, G P V Sangeeta
Morbidity and mortality due to tuberculosis is rising steadily. Despite having efficient drugs and treatment protocols, microbial drug resistance is often leading to treatment failure. Efforts to bring novel drugs to combat this menace are hampered by several issues including problems in gaining industry support, motivation and ethical issues clinical trials. Bedaquiline and Delaminid are the only novel drugs approved in the last three decades for treating TB. A few more molecules and drug combinations are still in clinical trials...
April 22, 2018: Current Computer-aided Drug Design
https://www.readbyqxmd.com/read/29663897/computational-study-of-imidazolylporphyrin-derivatives-as-a-radiopharmaceutical-ligand-kit-for-melanoma
#16
Fransiska Kurniawan, Rahmana E Kartasasmita, Naoki Yoshioka, Abdul Mutalib, Daryono H Tjahjono
Melanoma is the most aggressive type of skin cancer. Metastatic melanoma is extremely difficult to treat with current therapy methods such as surgery. On the other hand, it is a good opportunity to develop a radiopharmaceutical using a radionuclide such as technetium (Tc) for diagnostic and rhenium (Re) for therapeutic purposes. T3,4BCPP has been be used as a radioimaging agent for melanoma cancers experimentally. The aim of the present research was to design new imidazolylporphyrin derivatives with better selectivity and higher affinity than those of T3,4BCPP by molecular modeling...
April 16, 2018: Current Computer-aided Drug Design
https://www.readbyqxmd.com/read/29564986/exploring-the-influence-of-mutation-on-transthyretin-aggregation-in-heart-disease
#17
Ankita Sharma, Monu, Sagarika Biswas
BACKGROUND: Transthyretin (TTR) is the transporter protein (55 kDA) that carries retinol binding protein and thyroxin (T4) in its functional tetramer form. Presence of mutation in this protein (TTR) may lead to the dissociation of tetramers to monomer which unfolds and self associates to form amyloid aggregates. Aggregation of this protein has been found to be associated with various life threatening disorders such as coronary artery disease (CAD) which is the major cause of mortality and morbidity worldwide...
March 20, 2018: Current Computer-aided Drug Design
https://www.readbyqxmd.com/read/29564985/structural-optimization-of-mangiferin-binding-to-cancer-molecular-targets-a-guide-for-synthetic-derivatization
#18
Bamigboye J Taiwo, Olujide O Olubiyi, Fanie R van Heerden
Nigerian medicinal plants have been demonstrated to be veritable source of lead compounds for drug discovery efforts. One such example is mangiferin. Mangiferin was originally isolated from the Nigerian plant Ceiba pentandra (Mombacaceae), after which its structure was elucidated with the aid of spectroscopy. Mangiferin, a xanthone glycoside, has also been reported in certain other plant families including Gentianaceae and Anacardiaceae. In certain other climes and different parts of the world, folkloric and traditional medicine has extensively employed Mangifera indica (another source of mangiferin) in treating different diseases...
March 20, 2018: Current Computer-aided Drug Design
https://www.readbyqxmd.com/read/29564984/molecular-modeling-studies-on-some-important-anticancer-heterocycles-an-overview
#19
Mayura Kale, Gajanan Sonwane, Rajesh Nawale, Vishnukant Mourya
There has been a rapid surge in the research and exchange of ideas in various areas of chemistry such as organic, pharmaceutical, analytical, and medicinal chemistry. It is well recognized that heterocycles are vital components of many biochemical processes. Pharma industry comprises of more than 75% of top selling drugs that are of heterocyclic origin. Among many diseases, cancer can be considered to be a dreaded disease that has overtaken the masses across the globe. Hence, there has been a need to develop drugs that are less toxic and do not provide resistance in the long run...
March 20, 2018: Current Computer-aided Drug Design
https://www.readbyqxmd.com/read/29564983/molecular-docking-and-dynamic-simulation-studies-of-terpenoids-of-i-wightii-bentham-h-hara-against-acetylcholinesterase-and-histone-deacetylase3-receptors
#20
Madhusudhanan Gogul Ramnath, Ramaraj Thirugnanasampandan, Nagarajan NagaSundaram, Gunasekaran Bhuvaneswari
BACKGROUND: Genus Isodon (Lamiaceae) is a prolific source for bioactive terpenoids. Nowadays, people move towards natural products because of undesirable effects of chemotherapeutic drugs. OBJECTIVE: In silico and in vitro approach were attempted to screen bioactive terpenoids isolated from Isodon wightii with acetylcholinesterase and histone deacetylase3 receptors, Methods: Terpenoids such as abietic acid, oleanolic acid, ╬▒-amyrin acetate, ╬▓-amyrin acetate were docked with AchE and HDAC3 receptors using AutoDock Vina (version 1...
March 20, 2018: Current Computer-aided Drug Design
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