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Current Computer-aided Drug Design

Naveen Dhingra, Anand Kar, Rajesh Sharma
BACKGROUND: Microtubules are dynamic filamentous cytoskeletal structures which play several key roles in cell proliferation and trafficking .They are supposed to contribute in the development of important therapeutic targeting tumor cells. Chalcones are important group of natural compounds abundantly found in fruits & vegetables that are known to possess anticancer activity. Now we have used QSAR and docking studies to understand the structural requirement of chalcones for understanding the mechanism of microtubule polymerization inhibition...
December 20, 2018: Current Computer-aided Drug Design
Trupti S Chitre, Shital M Patil, Anagha G Sujalegaonkar, Kalyani D Asgaonkar, Vijay M Khedkar, Dinesh R Garud, Prakash C Jha, Sharddha Y Gaikwad, Smita S Kulkarni, Amit Choudhari, Dhiman Sarkar
BACKGROUND: Management of Co-existence of Acquired immunodeficiency syndrome and Tuberculosis has become a global challenge due to emergence of resistant strains and pill burden. OBJECTIVE: Hence aim of the present work was to design and evaluate compounds for their dual activity on HIV-1 and tuberculosis (TB). METHOD: A series of seven, novel Thiazolidin-4-one derivatives were synthesized and evaluated for their anti-HIV and anti-tubercular activity alogwith Molecular docking studies...
December 20, 2018: Current Computer-aided Drug Design
Nidhi Rani, Randhir Singh
BACKGROUND: Imidazoles are considered as potent antimicrobial agents. In view of this 2-mercaptoimidazoles were synthesized and evaluated for antimicrobial study. METHOD: Some new 2-mercaptoimidazoles 4a-r were synthesized using substituted aniline and substituted phenacyl bromides in the presence of anhydrous sodium carbonate or potassium carbonate and potassium thiocyanate under solvent-free conditions catalyzed by eco-friendly p-toluene sulfonic acid. RESULT: The structure of compounds was evaluated on the basis of Infra red spectrocopy (IR), 1HNMR (proton nuclear magnetic resonance) and mass spectral studies...
December 19, 2018: Current Computer-aided Drug Design
Archana Gahtori, Abhishek Singh
Although the transition of a lead candidate into a drug is currently structured by well-defined milestone, it is still most challenging and offers no guarantee in success to the end. In fact, Ligand-based pharmacophore modeling has become a key motive force for retrieving potential leads across several therapeutic areas. An urgent need towards the development of novel antidepressant agents led us to generate a pharmacophore model from an existing 44 compounds dataset. The best model with one hydrophobic, two ring aromatic, and one positive ionization features was chosen on behalf of the correlation coefficient, sensitivity, specificity, yield of actives and accuracy measures using HypoGen module of Discovery Studio...
December 19, 2018: Current Computer-aided Drug Design
Kalyani Dhirendra Asgaonkar, Shital Manoj Patil, Trupti Sameer Chitre, Vaibhav Nanabhau Ghegade, Saurabh Radhaji Jadhav, Sajid Shaukat Sande, Atharva Sudhakar Kulkarni
BACKGROUND: Acquired immunodeficiency Syndrome (AIDS) is caused by Human immunodeficiency virus type 1 (HIV-1). Pyrazine and Thiazolidinone pharmacophore has diverse biological activities including anti HIV activity. AIM AND OBJECTIVE: To study binding behavior of Pyrazine- thiazolidinone derivatives on four different crystal structures of HIV- 1RT.These molecules which were already reported as anti-TB were investigated for dual activity as Anti-HIV and Anti-TB...
December 19, 2018: Current Computer-aided Drug Design
Reema Abu Khalaf, Dalal Masalha, Dima Sabbah
BACKGROUND: Lately, diabetes has become a main health concern for millions of people around the world. Dipeptidyl peptidase-IV (DPP-IV) inhibitors have emerged as a new class of oral antidiabetic agents. Formerly, acridines, N4-sulfonamido-succinamic, phthalamic, acrylic and benzoyl acetic acid derivatives, and sulfamoyl-phenyl acid esters were designed and developed as new DPP-IV inhibitors. OBJECTIVE: This study aims to develop a pharmacophore model of DPP-IV inhibitors and to evaluate phenanthridines as a novel scaffold for inhibiting DPP-IV enzyme...
December 10, 2018: Current Computer-aided Drug Design
Erol Eroğlua
OBJECTIVE: We present three robust, validated and statistically significant quantitative structure-activity relationship (QSAR) models, which deal with the calculated molecular descriptors and experimental inhibition constant (Ki) of 42 coumarin and sulfocoumarin derivatives measured against CA I and II isoforms. METHOD: The compounds were subjected to DFT calculations in order to obtain quantum chemical molecular descriptors. Multiple linear regression algorithm was applied to construct QSAR models...
December 10, 2018: Current Computer-aided Drug Design
Anum Munir, Shaukat Iqbal Malik, Khalid Akhtar Malik
BACKGROUND: Huntington's disease is characterized by three side effects, including motor disturbances, psychiatric elements, and intellectual weakness. The onset for HD has nonlinear converse associations with the number of repeat sequences of the polyglutamine mutations, so that younger patients have a tendency for longer repeats length. This HD variation is because of a development of a polyglutamine (CAG) repeats in the exon 1 of the Huntingtin protein. METHODS: In the present study, a few derivatives utilized as a part of the treatment of HD, are used to create the pharmacophore model and based on the features of the pharmacophore model; an attempt is made to design the de-novo drug for the HD protein...
December 6, 2018: Current Computer-aided Drug Design
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
Wei-Neng Zhou, Yan-Min Zhang, Xin Qiao, Jing Pan, Ling-Feng Yin, Lu Zhu, Jun-Nan Zhao, Shuai Lu, Tao Lu, Ya-Dong Chen, Hai-Chun Liu
Acetyl-CoA Carboxylases (ACC) has been an important target for therapy of metabolic syndrome, such as obesity, hepatic steatosis, insulin resistance, dyslipidemia, non-alcoholic fatty liver disease (NAFLD), non-alcoholic steatohepatitis (NASH), type 2 diabetes (T2DM), and some other disease. In this study, virtual screening strategy combined Bayesian categorization modeling, molecular docking and binding site analysis with protein ligand interaction fingerprint (PLIF) was adopted to validate some potent ACC inhibitors...
November 8, 2018: Current Computer-aided Drug Design
Priya Singh, Mitali Mishra, Shivangi Agarwal, Samaresh Sau, Arun K Iyer, Sushil K Kashaw
The phosphodiesterase (PDE) is a super family represented by four genes: PDE4A, B,C, and D causes the hydrolysis of phosphodiester bond of cAMP to yield inactive AMP. c-AMP catalyzing enzyme predominant in inflammatory and immunomodulatory cells. Therapy to treat Chronic Obstructive Pulmonary Disease (COPD) with the use of PDE4 inhibitors is highly envisaged. Molecular docking experiment with large dataset of diverse scaffolds has been performed on PDE4 inhibitors to analyze the role of amino acid responsible for binding and activation of the secondary transmitters...
November 5, 2018: Current Computer-aided Drug Design
Azhar U Khan, Mahboob Alam, Soonheum Park, Poonam Diwedi, Sunil Sharma, Sapna Jain
Introduction & Methods: Steroidal compounds; 3β-oxo-[1',3',2'-oxathiaphosphalidine-2'-one] stigmast-5-ene and 3β-oxo[1`,3`,2`-dioxaphosphalidine-2`-one]-stigmast-5-ene were successfully prepared using easily accessible 3β-hydroxy stigmast-5-ene with phosphorous oxychloride (POCl3), 2-mercaptoethanol/ethylene glycol and triethylamine (Et3N) in dry diethyl ether. Products were obtained in semi-solid state and characterized using physicochemical techniques. Results & Conclusion: The results of the bioassay showed that the synthesized compound containing the sulfur atom had antibacterial activity...
October 29, 2018: Current Computer-aided Drug Design
Xi Meng, Lianhua Cui, Fucheng Song, Mingyuan Luan, Junjie Ji, Hongzong Si, Yunbo Duan, Honglin Zhai
BACKGROUND: Prostate cancer is one of the most common tumors in the world and the fifth leading cause of male cancer death. Although successful in the treatment of localized androgen-dependent prostate cancer, the efficacy of androgen-independent metastatic disease is limited. Curcumin, a natural product, has been found to inhibit the proliferation of prostate cancer cells. OBJECTIVE: In order to design curcumin analogues with higher biological activity and lower toxic and side effects for the treatment of prostate cancer...
October 29, 2018: Current Computer-aided Drug Design
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
Hn Lu, Yj Qi, Ym Zhao, Nz Jin
Carboxyalkyl flavonoids derivatives are considered as effective inhibitors in reducing post-prandial hyperglycaemia. Combined with Density Functional Theory (DFT) and the theory of atoms in molecules (AIM), molecular docking and charge density analysis are carried out to understand the molecular flexibility, charge density distribution and the electrostatic properties of these carboxyalkyl derivatives. Results show that the electron density of the chemical bond C14-O17 on B ring of molecule II increases while O17-H18 decreases at the active site, suggesting existence of weak non-covalent interactions most prominent of which are H-bonding and electrostatic interaction...
October 22, 2018: Current Computer-aided Drug Design
Ng Mei Ling, Zaidah Binti Rahmat, Mohd Shahir Shamsir Bin Omar
BACKGROUND: Orthosiphon stamineus is a traditional medicinal plant in Southeast Asia countries with various well-known pharmacological activities such as antidiabetic, diuretics and antitumor activities. Transketolase is one of the proteins identified in the leaves of the plant and transketolase is believed able to lower blood sugar level in human through non-pancreatic mechanism. In order to understand the protein behavioral properties, 3D model of transketolase and analysis of protein structure are of obvious interest...
October 22, 2018: Current Computer-aided Drug Design
Subhash C Basak, Lemont B Kier
No abstract text is available yet for this article.
2019: Current Computer-aided Drug Design
Subhash C Basak
No abstract text is available yet for this article.
2019: Current Computer-aided Drug Design
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
Javier Perez-Sianes, Horacio Perez-Sanchez, Fernando Diaz
BACKGROUND: Automated compound testing is currently the de facto standard method for drug screening, but it has not brought the great increase in the number of new drugs that was expected. Computer-aided compounds search, known as Virtual Screening, has shown the benefits to this field as a complement or even alternative to the robotic drug discovery. There are different methods and approaches to address this problem and most of them are often included in one of the main screening strategies...
October 18, 2018: Current Computer-aided Drug Design
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