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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
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
Mahmoud Rayan, Ziyad Abdallah, Saleh Abu-Lafi, Mahmud Masalha, Anwar Rayan
A considerable worldwide increase in the rate of invasive fungal infections and resistance toward antifungal drugs was witnessed during the past few decades. Therefore, the need for newer antifungal candidates is paramount. Nature has been the core source of therapeutics for thousands of years, and an impressive number of modern drugs including antifungals were derived from natural sources. In order to facilitate the recognition of potential candidates that can be derived from natural sources, an iterative stochastic elimination optimization technique to index natural products for their antifungal activity was utilized...
October 16, 2018: Current Computer-aided Drug Design
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
Maryam Ghodrati Siahmazgi, Mohammad Ali Nasiri Khalili, Fathollah Ahmadpour, Sirus Khodadadi, Mehdi Zeinoddini
BACKGROUND: The negative effect of chemotherapy and radiotherapy on normal tissues as well as the high expense and length of these treatments have recently attracted researchers to the new methods that specifically affect cancerous tissues and have lower damage to normal tissues. One of these methods is the use of intelligent recombinant fusion toxin. The fusion toxin DT-GCSF, which consists of linked diphtheria toxin (DT) and granulocyte colony stimulate factor (GCSF), was first studied by Chadwick et al...
October 12, 2018: Current Computer-aided Drug Design
N Ramalakshmi, A Puratchikody, Vignesh Muralidharan, Mukesh Doble, Arunkumar Subramani
The Quantitative structure activity relationship for thirty two novel substituted quinoxalines was performed for their antitubercular (Mycobacterium tuberculosis H37Rv) and antileptospiral (Leptospirainterrogans) activities. The quinoxalines were substituted with azetidinones, thiazolidinones and fluoroquinolones. Several compounds exhibited good activity against both the infections and they all possess fluoroquinolone moiety with the quinoxaline. The models developed showed good linear relationship (r2 = 0...
October 11, 2018: Current Computer-aided Drug Design
Mary Rajathei David, Parthasarathy Subbiah, Selvaraj Samuel
BACKGROUND: Vortioxetine is a multimodal antidepressant drug with combined effects on SERT as inhibitor, 5-HT1A as agonist and 5-HT3A as antagonist. Series of vortioxetine analogs have been reported as multi antidepressant compounds and they block serotonin transport into the neuronal cells, activate the postsynaptic 5-HT1A receptors and eliminate the low activity of 5-HT3A receptors. OBJECTIVE: To explore the important properties of vortioxetine analogs involved in antidepressant activity by developing 2D QSAR models...
October 11, 2018: Current Computer-aided Drug Design
V L Maruthanila, R Elancheran, Nand Kishor Roy, Anupam Bhattacharya, Ajaikumar B Kunnumakkara, S Kabilan, Jibon Kotoky
BACKGROUND: Breast cancer is one of the most common cancers diagnosed among women. It is now recognized that two receptors mediate estrogen action and the presence of estrogen receptor alpha (ERα) correlates with better prognosis and the likelihood of response to hormonal therapy. ERα is an attractive target for the treatment of breast cancer. Most of the drug currently used for the breast cancer treatment that has numerous side effects and often unsuccessfully to remove the tumour completely...
October 8, 2018: Current Computer-aided Drug Design
Saddia Bano, Muhammad Asif Rasheed, Farrukh Jamil, Muhammad Ibrahim, Sumaira Kanwal
BACKGROUND: Apolipoprotein E4 (ApoE) is a major genetic risk factor due to its increase incidence of developing Alzheimer's disease (AD). ApoE plays a major role in the brain to maintain a constant supply of neuronal lipids for rapid and dynamic membrane synthesis. Aggregation of beta amyloid plaques (Aβ) and neurofibrillary tangles in the brain has responsible for onset of AD. Clearance of Aβ aggregation is required and any defect in this clearance may cause AD. APOE with ε4 allele is the major genetic risk factor for Alzheimer's disease (AD)...
October 8, 2018: Current Computer-aided Drug Design
Himanshu Sharma, Viney Lather, Ajmer Singh Grewal, Deepti Pandita
BACKGROUND: Phosphodiesterase 4 (PDE4) and phosphodiesterase 7 (PDE7), members of PDE superfamily, catalyse hydrolysis of cyclic adenosine monophosphate in pro-inflammatory and immunomodulatory cells leading to increased inflammatory processes. Dual inhibitors of PDE4 and PDE7 are a novel class of drug candidates which can regulate pro-inflammatory as well as immune T-cell function and can be particularly useful in the treatment of a wide variety of immune and inflammatory disorders with less undesirable adverse effects...
October 3, 2018: Current Computer-aided Drug Design
Paria Ghaemian, Ali Shayanfar
BACKGROUND: Permeability glycoprotein (P-gp) is one of the cell membrane proteins that can pushed some drugs out of the cell and it causes drug tolerance and its inhibition can prevent drug resistant. OBJECTIVE: In this study, we used image-based quantitative structure-activity relationship (QSAR) models to predict the P-gp inhibitory activity of epigallocatechin and gallocatechin derivatives. METHODS: The 2D-chemical structures and their P-gp inhibitory activity were taken from literature...
October 3, 2018: Current Computer-aided Drug Design
Sherly Kurnia Dewi, Soegianto Ali, Vivitri Dewi Prasasty
Hepatitis C virus infection is a global burden. Vaccination is the main proposed modality to control this disease. No peptide vaccine has been released to market due to weak cellular immune responses and the limitation of vaccine ability to induce humoral immune responses. Five predominated HCV subtypes in Indonesia (1a, 1b, 1c, 3a, and 3k) were aligned and the conserved regions were selected. All conserved regions were undergone epitopes prediction for class I HLA, class II HLA, and B cells. Twenty class I HLA ranging from HLA-A, HLA-B, to HLA-C were used to predict the potential epitopes by using NetMHCPan and IEDB...
October 3, 2018: Current Computer-aided Drug Design
Vivek Asati, Piyush Ghode, Shalini Bajaj, Sanmati Kumar Jain, Sanjay Kumar Bharti
● Background: In past few decades, computational chemistry has seen significant advancements in design and development of novel therapeutics. Benzimidazole derivatives showed promising anti-inflammatory activity through the inhibition of COX-2 enzyme. ● Objective: The structural features necessary for COX-2 inhibitory activityfor a series of oxadiazole substituted benzimidazoles were explored through3D-QSAR, combinatorial library generation (Combi Lab) and molecular docking. ● Method: 3D-QSAR (using kNN-MFA (SW-FB) and PLSR (GA) methods) and Combi Lab studies were performed by using VLife MDS Molecular Design Suite...
October 3, 2018: Current Computer-aided Drug Design
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