An Advanced Computational Evaluation for the Most Biologically Active Enantiomers of Chiral Anti-Cancer Agents.
Cancer
DNA
biologically active enantiomer
chiral drugs
computational study
docking study.
Journal
Anti-cancer agents in medicinal chemistry
ISSN: 1875-5992
Titre abrégé: Anticancer Agents Med Chem
Pays: Netherlands
ID NLM: 101265649
Informations de publication
Date de publication:
2021
2021
Historique:
received:
24
05
2020
revised:
06
10
2020
accepted:
26
10
2020
pubmed:
5
1
2021
medline:
18
1
2022
entrez:
4
1
2021
Statut:
ppublish
Résumé
Cancer is a very dangerous disease whose treatment can be improved by removing the factors that cause side effects if the drugs prescribed for cancer are chiral in nature. A computational evaluation for the most biologically active enantiomeric form of chiral drugs attacking the DNA of the cell, was made for the first time, and compared with the experimental work done by others previously. All the enantiomeric structures of the drugs taken in the present study were obtained using Marvin sketch, and the structure of DNA to be docked with enantiomers, was obtained from the protein data bank. After that, all the enantiomers of the chiral drugs were docked with DNA one by one for the evaluation of the most biologically active enantiomeric form. The docking study showed that the different enantiomers interacted with DNA differently because of having different arrangements of atoms/groups. The binding affinity of one of the two enantiomeric forms was higher than that of another. R-methotrexate for breast cancer; R-mitotane for adrenocortical cancer; R-duvelisib for blood cancer, and S-irinotecan for colon cancer would be a suitable drug with less toxicity as well as other side effects.
Sections du résumé
BACKGROUND
Cancer is a very dangerous disease whose treatment can be improved by removing the factors that cause side effects if the drugs prescribed for cancer are chiral in nature.
OBJECTIVES
A computational evaluation for the most biologically active enantiomeric form of chiral drugs attacking the DNA of the cell, was made for the first time, and compared with the experimental work done by others previously.
METHODS
All the enantiomeric structures of the drugs taken in the present study were obtained using Marvin sketch, and the structure of DNA to be docked with enantiomers, was obtained from the protein data bank. After that, all the enantiomers of the chiral drugs were docked with DNA one by one for the evaluation of the most biologically active enantiomeric form.
RESULTS
The docking study showed that the different enantiomers interacted with DNA differently because of having different arrangements of atoms/groups. The binding affinity of one of the two enantiomeric forms was higher than that of another.
CONCLUSION
R-methotrexate for breast cancer; R-mitotane for adrenocortical cancer; R-duvelisib for blood cancer, and S-irinotecan for colon cancer would be a suitable drug with less toxicity as well as other side effects.
Identifiants
pubmed: 33390138
pii: ACAMC-EPUB-112863
doi: 10.2174/1871520621999201230233811
doi:
Substances chimiques
Antineoplastic Agents
0
Isoquinolines
0
Purines
0
duvelisib
610V23S0JI
Irinotecan
7673326042
Mitotane
78E4J5IB5J
DNA
9007-49-2
Methotrexate
YL5FZ2Y5U1
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
2075-2081Informations de copyright
Copyright© Bentham Science Publishers; For any queries, please email at epub@benthamscience.net.