Conformational preferences in model antiviral compounds: A spectroscopic and computational study of phenylurea and 1,3-diphenylurea

2004 ◽  
Vol 6 (10) ◽  
pp. 2816 ◽  
Author(s):  
R. Emery ◽  
N. A. Macleod ◽  
L. C. Snoek ◽  
J. P. Simons
Keyword(s):  
Computational Study ◽  
Antiviral Compounds ◽  
Conformational Preferences

Molecular docking and Pharmacoinformatics studies reveal potential phytochemicals against HCV NS5B Polymerase

2020 ◽  
Vol 23 ◽  
Author(s):  
Hina Khalid ◽  
Usman Ali Ashfaq
Keyword(s):  
Molecular Docking ◽  
Computational Study ◽  
Health Issues ◽  
Reference Drug ◽  
Antiviral Compounds ◽  
Alternative Approach ◽  
Study Results ◽  
Docking Approach ◽  
Hcv Ns5b ◽  
Ns5b Polymerase

: Background: Hepatitis C Virus (HCV) is one of the serious health issues affecting one-third of the world’s population. The high variations of the HCV genome are ascribed to quick replication by NS5B Polymerase and are thus the most attractive target for developing anti-HCV agents. Objective: The current study aimed to discover novel phytochemicals that harbor the potential of NS5B polymerase inhibition. Method: In this computational study, a molecular docking approach was used to screen phytochemicals with the best binding and spatial affinity with NS5B at the Palm I region. The top-ranked compounds were then subjected to in-silico pharmacokinetic and toxicological study. Results and Conclusion: The virtual screening provided seven ‘hit compounds’ including Betanin, 3,5'- dihydroxythalifaboramine, Diarctigenin, 6'-desmethylthalifaboramine, Cephalotaxine, 5alpha-O-(3'-dimethylamino-3'- phenylpropionyl) taxinine M and IsoTetrandrine with minimum binding score compared to the reference drug, Sofosbuvir (−14.7 kcal/mol). The absorption, distribution, metabolism, excretion, and toxicity (ADMET) and thorough toxicological analysis revealed a favorable and the safety profile of these compounds. The study would demonstrate the phytochemicals identified might serve as potential antiviral compounds that can potentially an alternative approach for amelioration of HCV

Computational study on the conformational preferences in nateglinide

2011 ◽  
Vol 25 (8) ◽  
pp. 649-657 ◽  
Author(s):  
Vaibhav Jain ◽  
Devendra Kumar Dhaked ◽  
Yoganjaneyulu Kasetti ◽  
P. V. Bharatam
Keyword(s):  
Computational Study ◽  
Conformational Preferences

Computational study of conformational preferences of thioamide-containing azaglycine peptides

2003 ◽  
Vol 25 (2) ◽  
pp. 169-178 ◽  
Author(s):  
Ho-Jin Lee ◽  
Jong Hyun Kim ◽  
Hee Jung Jung ◽  
Kun-Young Kim ◽  
Eun-Jung Kim ◽  
...  
Keyword(s):  
Computational Study ◽  
Conformational Preferences

scholarly journals Molecular docking and dynamic simulations for antiviral compounds against SARS-CoV-2: A computational study

2020 ◽  
Vol 19 ◽  
pp. 100345 ◽  
Author(s):  
K. Abraham Peele ◽  
Chandrasai Potla Durthi ◽  
T. Srihansa ◽  
S. Krupanidhi ◽  
Vijaya Sai Ayyagari ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Computational Study ◽  
Dynamic Simulations ◽  
Antiviral Compounds

scholarly journals Understanding the Conformational Preference of Propeller-shaped Polycyclic Aromatic Hydrocarbons

2021 ◽  
Author(s):  
Alex van der Ham ◽  
Thomas Hansen ◽  
Hermen S. Overkleeft ◽  
Dmitri V. Filippov ◽  
Grégory F. Schneider ◽  
...  
Keyword(s):  
Aromatic Hydrocarbons ◽  
Computational Study ◽  
Chemical Properties ◽  
Strain Analysis ◽  
Conformational Preference ◽  
The Core ◽  
Physico Chemical ◽  
Conformational Preferences ◽  
Polycyclic Aromatic ◽  
Unique Method

The physico-chemical properties of chiral propeller-shaped PAHs (propellerenes) are strongly dependent on their conformational behavior. A sound, physical model to understand why propellerenes exhibit a conformation preference for either a C2 or D3 conformation that moves beyond a phenomenological explanation is needed. We have therefore performed a computational study to rationalize the conformational preference of propellerenes. Using an activation strain analysis approach, we find that the conformational preference of propellerenes is ultimately determined by the flexibility of the wings. When wings are relatively flexible, as is the case for ortho-substituted propellerenes, a favorable contraction of the radial bonds connecting the core and the propellerene wings is possible, and the more distorted C2 conformation will be preferred. The more rigid wings of benzenoid propellerenes, on the other hand, cannot deform sufficiently, and will therefore always adopt a D3 conformation. Our approach represents a unique method to pinpoint the conformational preferences of propellerenes, and, in principle, any sterically congested molecule.

A computational study of the molecular structures, conformational preferences and anomeric effects in mono- and bisaminophosphanes

1998 ◽  
Vol 445 (1-3) ◽  
pp. 303-309 ◽  
Author(s):  
Alexander V. Belyakov ◽  
Arne Haaland ◽  
Dmitry J. Shorokhov ◽  
Vasili I. Sokolov ◽  
Ole Swang
Keyword(s):  
Computational Study ◽  
Molecular Structures ◽  
Conformational Preferences ◽  
Anomeric Effects

Computational study of the conformational preferences of the(R)-8-amino-pentacyclo[5.4.0.02,6.03,10.05,9] undecane-8-carboxylic acid monopeptide

2004 ◽  
Vol 10 (5) ◽  
pp. 274-284 ◽  
Author(s):  
Krishna Bisetty ◽  
Jesus Gomez-Catalan ◽  
Carlos Aleman ◽  
Ernest Giralt ◽  
Hendrik G. Kruger ◽  
...  
Keyword(s):  
Carboxylic Acid ◽  
Computational Study ◽  
Conformational Preferences
Sign in / Sign up

Export Citation Format

Share Document