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- Volume 10, Issue 4, 2014
Current Computer - Aided Drug Design - Volume 10, Issue 4, 2014
Volume 10, Issue 4, 2014
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Characteristics of Influenza HA-NA Interdependence Determined Through a Graphical Technique
Authors: Ashesh Nandy, Tapati Sarkar, Subhash C. Basak, Papiya Nandy and Sukhen DasInfluenza viruses are characterized by two surface proteins - the hemagglutinin (HA) of which there are 16 varieties, and the neuraminidase (NA) of which there are 9, each subtype characterized by its antigenic properties. Although theoretically 16 x 9 combinations are possible, only a few like the H1N1, H3N2, etc are seen to occur more frequently. Numerous studies with select subtypes like H1N1, H5N1, etc., have explained thi Read More
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Theoretical Modeling of HPV: QSAR and Novodesign with Fragment Approach
Authors: Girinath G. Pillai, Lauri Sikk, Tarmo Tamm, Mati Karelson, Peeter Burk and Kaido TammStructure-activity relationships in a data set of HPV6-E1 helicase ATPase inhibitors were investigated based on two different sets of descriptors. Statistically significant four parameter Quantitative Structure-Activity Relationships (QSAR) models were constructed and validated in both cases (R2=0.849; R2 cv=0.811; F=52.20; s2=0.25; N=42). A Fragment based QSAR (FQSAR) approach was applied for developing a fragment- Read More
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Docking Modes of BB-3497 into the PDF Active Site – A Comparison of the Pure MM and QM/MM Based Docking Strategies
Authors: Tripti Kumari, Upasana Issar and Rita KakkarPeptide deformylase (PDF) has emerged as an important antibacterial drug target. Considerable effort is being directed toward developing peptidic and non-peptidic inhibitors for this metalloprotein. In this work, the known peptidic inhibitor BB-3497 and its various ionization and tautomeric states are evaluated for their inhibition efficiency against PDF using a molecular mechanics (MM) approach as well as a mixed quantum mecha Read More
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3D-QSAR Analysis on ATR Protein Kinase Inhibitors Using CoMFA and CoMSIA
Authors: Xiurong Li, Mao Shu, Yuanqiang Wang, Rui Yu, Shuang Yao and Zhihua LinAtaxia telangiectasia-mutated and Rad3-related (ATR) protein kinase is an attractive anticancer target. In this study, comparative molecular field analysis (CoMFA) and comparative molecular similarity index analysis (CoMSIA) were performed on a series of aminopyrazine ATR inhibitors. The models generated by CoMFA had a cross-validated coefficient (q2) of 0.752 and a regression coefficient (r2) of 0.947. The CoMSIA mode Read More
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Pharmacophore Based 3DQSAR of Phenothiazines as Specific Human Butyrylcholinesterase Inhibitors for Treatment of Alzheimer’s Disease
Authors: Harish S. Kundaikar, Neha P. Agre and Mariam S. DeganiQuantitative three dimensional structure activity relationship (3D-QSAR) studies were performed on phenothiazine derivatives as Butyrylcholinesterase (BuChE) inhibitors. Pharmacophore Alignment and Scoring Engine (PHASE) was used to develop predictive Common Pharmacophore Hypotheses (CPHs). The alignment thus obtained was used for Comparative Molecular Field Analysis (CoMFA)/Comparati Read More
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A Combined Cheminformatics and Computational Approach for the Prediction of Anti-HIV Small Molecules
Authors: Naghmeh Poorinmohammad and Hassan MohabatkarAcquired immunodeficiency syndrome (AIDS) is one of the most devastating diseases of current century which is caused by the human immunodeficiency virus (HIV). Although great efforts have been done to fight the virus, the need of new therapeutics candidates of any kind still remains. This process needs huge time and experimental endeavor. However, Computer-aided techniques and can speed up the proced Read More
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A Structural Feature of the Non-Peptide Ligand Interactions with Mice Mu-Opioid Receptors
Authors: Hamid R. Noori, Christian Mucksch and Herbert M. UrbassekBy binding to and activating the G-protein coupled μ−, Κ− and δ−opioid receptors in the central nervous system, opiates are known to induce analgesic and sedative effects. In particular, non-peptide opioid ligands are often used in clinical applications to induce these therapeutically beneficial effects, due to their superior pharmacokinetics and bioavailability in comparison to endogenous neuropeptides. However, sinc Read More
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3D Modeling of Dengue Virus NS4B and Chikungunya Virus nsP4: Identification of a Common Drug Target and Designing a Single Antiviral Inhibitor
Authors: Garisekurthi Satheesh, Nagu P. Prabhu and Musturi VenkataramanaDengue and chikungunya virus infections are one of the major causes of morbidity and mortality in tropical and sub-tropical regions of the world. These two viruses belong to two different families with many similarities and dissimilarities. Both are enveloped viruses and the mode of transmission is also by the same mosquito species. Especially in case of symptom expression, there is confusion between these two viru Read More
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Development of a Two-Step Indirect Method for Modeling Ecom50
Authors: Lowell H. Hall, L. Mark Hall, Dennis W. Hill, Douglas M. Hawkins, Ming-Hui Chen and David F. GrantA novel approach is developed for modeling situations in which the modeled property is an algebraically transformed version of the original experimental data. In many cases such a transformation results in a data set with a significantly smaller data range. Here we explore the effects of range-of-data on modeling statistics. We illustrate a twostep method using data on the mass spectrometry collision energy (CE) that is r Read More
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Virtual Screening and Synthesis of Novel Antitubercular Agents Through Interaction-Based Pharmacophore and Molecular Docking Studies
Tuberculosis continues to become a major threat and wide spreading disease though out the world. Therefore it is required to identify the new drugs for the treatment of tuberculosis with better activity profile than the prevalent compounds. In present study we have screened and modified the antitubercular compounds from commercial chemical database using the interaction-based pharmacophore and molecular docking Read More
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Volumes & issues
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Volume 21 (2025)
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Volume 20 (2024)
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Volume 19 (2023)
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Volume 18 (2022)
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Volume 17 (2021)
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Volume 16 (2020)
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Volume 15 (2019)
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Volume 14 (2018)
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Volume 13 (2017)
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Volume 12 (2016)
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Volume 11 (2015)
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Volume 10 (2014)
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Volume 9 (2013)
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Volume 8 (2012)
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Volume 7 (2011)
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Volume 6 (2010)
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Volume 5 (2009)
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Volume 4 (2008)
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Volume 3 (2007)
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Volume 2 (2006)
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Volume 1 (2005)
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