IN SILICO STUDY OF NOVEL SULFONAMIDE DERIVATIVES BEARING A 1, 2, 4-TRIAZOLE MOIETY ACT AS CARBONIC ANHYDRASE INHIBITORS WITH PROMISING ANTI-CANCER ACTIVITY.
Pol Merkur Lekarski
; 51(5): 527-532, 2023.
Article
em En
| MEDLINE
| ID: mdl-38069854
ABSTRACT
OBJECTIVE:
Aim:
To evaluate the theoretical binding affinities of four synthetic compounds that target the carbonic anhydrase IX enzyme in solid tumors. PATIENTS ANDMETHODS:
Materials andMethods:
To accurately depict the molecular structure, we utilized the Chem Draw Professional 12.0 program. We downloaded the carbonic anhydrase IX enzyme (29.25 KDa) (PDB code 4YWP) from the Protein Data Bank into the Molecular Operating Environment software. Then, the S-score and rmsd were calculated for the proposed compounds.RESULTS:
Results:
The theoretically synthesized compounds demonstrated good binding affinities with the receptor active pockets Sa, Sb, and Sd, with S-scores of -7.6491, -8.3789, and -8.3218, respectively. Substitutions improve compound orientation. The substituted triazoles ring increases flexibility and receptor interaction. In addition, the benzyl chloride derivatives play an important role in the interaction, with varying effects dependent on the groups substituted at position 4 of the benzene ring.CONCLUSION:
Conclusions:
The synthesized compounds Sb with para Br substitution (S-score = -8.37) and Sd with para Cl substitution (S-score = -8.32) are considered the best ones as they exhibit a high affinity for the receptor.Palavras-chave
Texto completo:
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Base de dados:
MEDLINE
Assunto principal:
Inibidores da Anidrase Carbônica
/
Neoplasias
Limite:
Humans
Idioma:
En
Ano de publicação:
2023
Tipo de documento:
Article