Affinity and Selectivity of Protein–Ligand Recognition: A Minor Chemical Modification Changes Carbonic Anhydrase Binding Profile

Affinity and Selectivity of Protein–Ligand Recognition: A Minor Chemical Modification Changes Carbonic Anhydrase Binding Profile

Discovery of small-molecule drugs relies on their strong binding affinity compared to nontarget proteins, thus possessing selectivity. Minor chemical structure changes usually exhibit little change in the compound efficacy, with rare exceptions. We developed a series of nearly 50 <i>ortho</...

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Príomhchruthaitheoir: Audrius Zakšauskas (1714201) (author)
Rannpháirtithe: Vaida Paketurytė-Latvė (22048684) (author), Alberta Janku̅naitė (14639539) (author), Edita Čapkauskaitė (1714258) (author), Yann Becart (22048687) (author), Alexey Smirnov (672670) (author), Klára Pospíšilová (7508159) (author), Janis Leitans (1435195) (author), Jiří Brynda (1265043) (author), Andris Kazaks (1474987) (author), Lina Baranauskienė (1714264) (author), Elena Manakova (672673) (author), Saulius Gražulis (1714198) (author), Visvaldas Kairys (672672) (author), Kaspars Tars (1334421) (author), Pavlína Řezáčová (1265025) (author), Daumantas Matulis (308173) (author)
Foilsithe / Cruthaithe: 2025
Ábhair:
Biophysics
Biochemistry
Genetics
Pharmacology
Cancer
Inorganic Chemistry
Chemical Sciences not elsewhere classified
thermodynamics offers insights
ray crystal structures
position significantly influenced
demonstrating affinities hundreds
>- substituted benzenesulfonamides
>- substituted 3
molecule drugs relies
thus possessing selectivity
including 4 -<
anticancer drugs
4 -<
substituted benzamides
times stronger
sulfonyl </
sulfinyl </
sulfanyl </
sulfamoyl benzoates
significant changes
related compounds
rare exceptions
oxidation state
ortho </
nontarget proteins
nearly 50
molecular docking
experimentally measured
drug design
compound ’
compound efficacy
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