Centroid⋯centroid and hydrogen bond interactions as robust supramolecular units for crystal engineering: X-ray crystallographic, computational and urease inhibitory investigations of 1,2,4-triazolo[3,4-a]phthalazines-Reference-Cited by-同舟云学术

Centroid⋯centroid and hydrogen bond interactions as robust supramolecular units for crystal engineering: X-ray crystallographic, computational and urease inhibitory investigations of 1,2,4-triazolo[3,4-a]phthalazines

Published:2022 Issue:29 Volume:24 Page:5324-5339
ISSN:1466-8033
Container-title:CrystEngComm
language:en
Short-container-title:CrystEngComm

Author:

Zaib Sumera¹,Ibrar Aliya²,Ramay Marriyam¹,Zahra Shabab¹,Hökelek Tuncer³,Simpson Jim⁴,McAdam Christopher John⁴^ORCID,Awwad Nasser S.⁵,Ibrahium Hala A.⁶⁷,Frontera Antonio⁸^ORCID,Khan Imtiaz⁹^ORCID

Affiliation:

1. Department of Biochemistry, Faculty of Life Sciences, University of Central Punjab, Lahore 54590, Pakistan

2. Department of Chemistry, Faculty of Life Science, The University of Haripur, KPK 22620, Pakistan

3. Department of Physics, Hacettepe University, Beytepe-Ankara, 06800, Turkey

4. Department of Chemistry, University of Otago, P.O. Box 56, Dunedin, 9054, New Zealand

5. Chemistry Department, Faculty of Science, King Khalid University, P.O. Box 9004, Abha 61413, Saudi Arabia

6. Biology Department, Faculty of Science, King Khalid University, P.O. Box 9004, Abha 61413, Saudi Arabia

7. Department of Semi Pilot Plant, Nuclear Materials Authority, P.O. Box 530, El Maadi, Egypt

8. Department de Química, Universitat de les Illes Balears, Crta de Valldemossa km 7.5, 07122 Palma de Mallorca Baleares, Spain

9. Department of Chemistry and Manchester Institute of Biotechnology, The University of Manchester, 131 Princess Street, Manchester M1 7DN, UK

Abstract

The antiparallel π-stacked dimer of compound 6 (left) presenting a large dimerization energy (ΔE5 = −11.2 kcal mol−1) and confirming its relevance in the solid state of compound 6. 3D binding mode of 6 (right) docked in the catalytic domain of urease.

Funder

King Khalid University

Agencia Estatal de Investigación

Publisher

Royal Society of Chemistry (RSC)

Subject

Condensed Matter Physics,General Materials Science,General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2022/CE/D2CE00351A

Reference78 articles.

1. Estimates of the Ab Initio Limit for π−π Interactions: The Benzene Dimer

2. Not Only Hydrogen Bonds: Other Noncovalent Interactions