Details
| Originalsprache | Englisch |
|---|---|
| Seiten (von - bis) | 624-630 |
| Seitenumfang | 7 |
| Fachzeitschrift | Bioorganic chemistry |
| Jahrgang | 86 |
| Frühes Online-Datum | 10 Feb. 2019 |
| Publikationsstatus | Veröffentlicht - Mai 2019 |
Abstract
Selective inhibition of carbonic anhydrase (CA) enzyme is an active area of research for medicinal chemists. In the current account, a hybrid pharmacophore approach was employed to design sulfonamide, amide and amine containing new series of potent carbonic anhydrase II inhibitors. The aromatic fragment associated with pharmacophore was altered suitably in order to find effective inhibitors of CA-II. All the derivatives 4a-4m showed better inhibition compared to the standard acetazolamide. In particular, compound 4l exhibited significant inhibition with IC 50 value of 0.01796 ± 0.00036 µM. The chemo-informatics analysis justified that all the designed compounds possess <10 HBA and <5 HBD. The ligands-protein binding analyses showed that 4l confined in the active binding pocket with three hydrogen bonds observed with His63, Asn66 and Thr197 residues.
ASJC Scopus Sachgebiete
- Biochemie, Genetik und Molekularbiologie (insg.)
- Biochemie
- Biochemie, Genetik und Molekularbiologie (insg.)
- Molekularbiologie
- Pharmakologie, Toxikologie und Pharmazie (insg.)
- Wirkstoffforschung
- Chemie (insg.)
- Organische Chemie
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in: Bioorganic chemistry, Jahrgang 86, 05.2019, S. 624-630.
Publikation: Beitrag in Fachzeitschrift › Artikel › Forschung › Peer-Review
}
TY - JOUR
T1 - Synthesis of sulfonamide, amide and amine hybrid pharmacophore, an entry of new class of carbonic anhydrase II inhibitors and evaluation of chemo-informatics and binding analysis
AU - Ahmed, Attique
AU - Channar, Pervaiz Ali
AU - Saeed, Aamer
AU - Kalesse, Markus
AU - Kazi, Mehar Ali
AU - Larik, Fayaz Ali
AU - Abbas, Qamar
AU - Hassan, Mubashir
AU - Raza, Hussain
AU - Seo, Sung Yum
PY - 2019/5
Y1 - 2019/5
N2 - Selective inhibition of carbonic anhydrase (CA) enzyme is an active area of research for medicinal chemists. In the current account, a hybrid pharmacophore approach was employed to design sulfonamide, amide and amine containing new series of potent carbonic anhydrase II inhibitors. The aromatic fragment associated with pharmacophore was altered suitably in order to find effective inhibitors of CA-II. All the derivatives 4a-4m showed better inhibition compared to the standard acetazolamide. In particular, compound 4l exhibited significant inhibition with IC 50 value of 0.01796 ± 0.00036 µM. The chemo-informatics analysis justified that all the designed compounds possess <10 HBA and <5 HBD. The ligands-protein binding analyses showed that 4l confined in the active binding pocket with three hydrogen bonds observed with His63, Asn66 and Thr197 residues.
AB - Selective inhibition of carbonic anhydrase (CA) enzyme is an active area of research for medicinal chemists. In the current account, a hybrid pharmacophore approach was employed to design sulfonamide, amide and amine containing new series of potent carbonic anhydrase II inhibitors. The aromatic fragment associated with pharmacophore was altered suitably in order to find effective inhibitors of CA-II. All the derivatives 4a-4m showed better inhibition compared to the standard acetazolamide. In particular, compound 4l exhibited significant inhibition with IC 50 value of 0.01796 ± 0.00036 µM. The chemo-informatics analysis justified that all the designed compounds possess <10 HBA and <5 HBD. The ligands-protein binding analyses showed that 4l confined in the active binding pocket with three hydrogen bonds observed with His63, Asn66 and Thr197 residues.
KW - Binding analysis
KW - Carbonic anhydrase II inhibition
KW - Chemo-informatics
KW - Hybrid pharmacophore
KW - Synthesis
UR - http://www.scopus.com/inward/record.url?scp=85061924955&partnerID=8YFLogxK
U2 - 10.1016/j.bioorg.2019.01.060
DO - 10.1016/j.bioorg.2019.01.060
M3 - Article
C2 - 30807935
AN - SCOPUS:85061924955
VL - 86
SP - 624
EP - 630
JO - Bioorganic chemistry
JF - Bioorganic chemistry
SN - 0045-2068
ER -