Halogen bonding for rational drug design and new drug discovery

2012 ◽  
Vol 7 (5) ◽  
pp. 375-383 ◽  
Author(s):  
Yunxiang Lu ◽  
Yingtao Liu ◽  
Zhijian Xu ◽  
Haiying Li ◽  
Honglai Liu ◽  
...  
Keyword(s):  
Drug Discovery ◽  
Drug Design ◽  
Halogen Bonding ◽  
Rational Drug Design ◽  
New Drug ◽  
Rational Drug

scholarly journals Perspective: The promises of a holistic view of proteins—impact on antibody engineering and drug discovery

2019 ◽  
Vol 39 (1) ◽  
Author(s):  
Ser-Xian Phua ◽  
Kwok-Fong Chan ◽  
Chinh Tran-To Su ◽  
Jun-Jie Poh ◽  
Samuel Ken-En Gan
Keyword(s):  
Drug Discovery ◽  
Drug Design ◽  
Antibody Engineering ◽  
Rational Drug Design ◽  
Biomedical Science ◽  
Great Promise ◽  
Holistic View ◽  
Rational Drug ◽  
Big Picture ◽  
Reductionist Approach

AbstractThe reductionist approach is prevalent in biomedical science. However, increasing evidence now shows that biological systems cannot be simply considered as the sum of its parts. With experimental, technological, and computational advances, we can now do more than view parts in isolation, thus we propose that an increasing holistic view (where a protein is investigated as much as a whole as possible) is now timely. To further advocate this, we review and discuss several studies and applications involving allostery, where distant protein regions can cross-talk to influence functionality. Therefore, we believe that an increasing big picture approach holds great promise, particularly in the areas of antibody engineering and drug discovery in rational drug design.

Halogen BondingA Novel Interaction for Rational Drug Design?

2009 ◽  
Vol 52 (9) ◽  
pp. 2854-2862 ◽  
Author(s):  
Yunxiang Lu ◽  
Ting Shi ◽  
Yong Wang ◽  
Huaiyu Yang ◽  
Xiuhua Yan ◽  
...  
Keyword(s):  
Drug Design ◽  
Halogen Bonding ◽  
Rational Drug Design ◽  
Rational Drug

Antimalarial Drug Discovery: In Silico Structural Biology and Rational Drug Design

2009 ◽  
Vol 9 (3) ◽  
pp. 304-318 ◽  
Author(s):  
TAP de Beer ◽  
GA Wells ◽  
PB Burger ◽  
F. Joubert ◽  
E. Marechal ◽  
...  
Keyword(s):  
Drug Discovery ◽  
Drug Design ◽  
Structural Biology ◽  
Antimalarial Drug ◽  
In Silico ◽  
Rational Drug Design ◽  
Rational Drug

Halogen Interactions in Protein–Ligand Complexes: Implications of Halogen Bonding for Rational Drug Design

2013 ◽  
Vol 53 (11) ◽  
pp. 2781-2791 ◽  
Author(s):  
Suman Sirimulla ◽  
Jake B. Bailey ◽  
Rahulsimham Vegesna ◽  
Mahesh Narayan
Keyword(s):  
Drug Design ◽  
Halogen Bonding ◽  
Rational Drug Design ◽  
Rational Drug

scholarly journals Studies of Halogen Bonding Induced by Pentafluorosulfanyl Aryl Iodides: A Potential Group of Halogen Bond Donors in a Rational Drug Design

2019 ◽  
Author(s):  
Yuji Sumii ◽  
Kenta Sasaki ◽  
Seiji Tsuzuki ◽  
Norio Shibata
Keyword(s):  
Drug Design ◽  
Ab Initio ◽  
13C Nmr ◽  
Electrostatic Potential ◽  
Halogen Bond ◽  
Halogen Bonding ◽  
Rational Drug Design ◽  
Molecular Orbital Calculations ◽  
Nmr Titration ◽  
Rational Drug

The activation of halogen bonding by the substitution of the pentafluorosulfanyl (SF5) group was studied using a series of SF5-substituted iodobenzenes. The simulated electrostatic potential values of SF5-substituted iodobenzenes, ab initio molecular orbital calculations of intermolecular interactions of SF5-substituted iodobenzenes with pyridine, and the 13C NMR titration experiments of SF5-substituted iodobenzenes in the presence of pyridine or tetra (n-butyl) ammonium chloride (TBAC) indicated the obvious activation of halogen bonding, although this was highly dependent on the position of SF5-substitution on the benzene ring. 3,5-Bis-SF5-iodobenzene was the most effective halogen bond donor followed by o-SF5-substituted iodobenzene, while the m- and p-SF5 substitutions did not activate the halogen bonding of iodobenzenes. The 2:1 halogen bonding complex of 3,5-bis-SF5-iodobenzene and 1,4-diazabicyclo[2.2.2]octane (DABCO) was also confirmed. Since SF5-containing compounds have emerged as promising novel pharmaceutical and agrochemical candidates, the 3,5-bis-SF5-iodobenzene unit should be an attractive fragment of rational drug design capable of halogen bonding with biomolecules.

Sign in / Sign up

Export Citation Format

Share Document