Early effective in vitro profiling using a vast collection of compounds is crucial to identify hits from large-scale drug screening to find novel therapeutic targets. The usage of molecules with distinct structural properties enhances the possibility of finding fascinating leads and compounds with various biological functions. This study aimed to find effective structures for inhibiting the proliferation of de-differentiated Schwann cells. In this study, we investigated the anti-proliferative effect of 6,000 novel compounds from the Korean Chemical Bank Diversified Compound Library (KCB-DCL) against in vitro de-differentiated Schwann cells at a single dose concentration of 30 μM. Their physiochemical properties, as well as hit rates, molecular targets associated with Schwann cell proliferation, such as proto-oncogene tyrosine-protein kinase Src (SRC), and docking of the selected leads, were assessed. We identified 1,420 hits (23.66%) with an impact on cell viability among 6,000 novel diversified compounds. Ten potential leads (a-j) were chosen from the hits and subjected to docking analysis. Compound e showed the best selectivity toward SRC and had a greater binding affinity (- 10.7 kcal/mol) than the well-known SRC inhibitor dasatinib (- 7.5 Kcal/mol). These results can provide a foundation for the early stages of drug discovery for the development of novel modulators aimed at SRC receptor proteins in Schwann cells to treat peripheral neurodegenerative diseases.
KCI 등재
Anti-proliferative Profiling of 6,000 Representative Compounds from the Korean Chemical Bank Diversified Compound Library in De-differentiated Schwann Cells
해부·생물인류학
약어 : Anat Biol Anthropol
2023 vol.36, no.3, pp.103 - 110
DOI : 10.11637/aba.2023.36.3.103
발행기관 : 대한체질인류학회
연구분야 : 해부학
Copyright © 대한체질인류학회
약어 : Anat Biol Anthropol
2023 vol.36, no.3, pp.103 - 110
DOI : 10.11637/aba.2023.36.3.103
발행기관 : 대한체질인류학회
연구분야 : 해부학
Copyright © 대한체질인류학회
Korean Chemical Bank Diversified Compound Library (KCB-DCL), Anti-proliferative, Schwann cells, Peripheral nerve degeneration, SRC
* 2023년 이후 발행 논문의 참고문헌은 현재 구축 중입니다.
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Anti-proliferative Profiling of 6,000 Representative Compounds from the Korean Chemical Bank Diversified Compound Library in De-differentiated Schwann Cells
@article{ART002999810},
author={
Mohammad Ashrafuddin Khan
and
이세연
and
허영범
and
김자은
and
Kyo Seon Hwang
and
이지현
and
이화진
and
천유림
and
정나영
and
정준양
},
title={
Anti-proliferative Profiling of 6,000 Representative Compounds from the Korean Chemical Bank Diversified Compound Library in De-differentiated Schwann Cells
},
journal={
해부·생물인류학
},
issn={2671-5651},
year={2023},
number={3},
pages={103 - 110},
doi={10.11637/aba.2023.36.3.103},
url={http://dx.doi.org/10.11637/aba.2023.36.3.103}
TY - JOUR
AU - Mohammad Ashrafuddin Khan
AU - 이세연
AU - 허영범
AU - 김자은
AU - Kyo Seon Hwang
AU - 이지현
AU - 이화진
AU - 천유림
AU - 정나영
AU - 정준양
TI - Anti-proliferative Profiling of 6,000 Representative Compounds from the Korean Chemical Bank Diversified Compound Library in De-differentiated Schwann Cells
T2 - 해부·생물인류학
PY - 2023
VL - 36
IS - 3
PB - 대한체질인류학회
SP - 103 - 110
SN - 2671-5651
AB - Early effective in vitro profiling using a vast collection of compounds is crucial to identify hits from large-scale drug screening to find novel therapeutic targets. The usage of molecules with distinct structural properties enhances the possibility of finding fascinating leads and compounds with various biological functions. This study aimed to find effective structures for inhibiting the proliferation of de-differentiated Schwann cells. In this study, we investigated the anti-proliferative effect of 6,000 novel compounds from the Korean Chemical Bank Diversified Compound Library (KCB-DCL) against in vitro de-differentiated Schwann cells at a single dose concentration of 30 μM. Their physiochemical properties, as well as hit rates, molecular targets associated with Schwann cell proliferation, such as proto-oncogene tyrosine-protein kinase Src (SRC), and docking of the selected leads, were assessed. We identified 1,420 hits (23.66%) with an impact on cell viability among 6,000 novel diversified compounds. Ten potential leads (a-j) were chosen from the hits and subjected to docking analysis. Compound e showed the best selectivity toward SRC and had a greater binding affinity (- 10.7 kcal/mol) than the well-known SRC inhibitor dasatinib (- 7.5 Kcal/mol). These results can provide a foundation for the early stages of drug discovery for the development of novel modulators aimed at SRC receptor proteins in Schwann cells to treat peripheral neurodegenerative diseases.
KW - Korean Chemical Bank Diversified Compound Library (KCB-DCL), Anti-proliferative, Schwann cells, Peripheral nerve degeneration, SRC
DO - 10.11637/aba.2023.36.3.103
UR - http://dx.doi.org/10.11637/aba.2023.36.3.103
ER -
Mohammad Ashrafuddin Khan , 이세연 , 허영범 , 김자은 , Kyo Seon Hwang , 이지현 , 이화진 , 천유림 , 정나영 and 정준양 (2023). Anti-proliferative Profiling of 6,000 Representative Compounds from the Korean Chemical Bank Diversified Compound Library in De-differentiated Schwann Cells. 해부·생물인류학, 36(3), 103 - 110.
Mohammad Ashrafuddin Khan , 이세연 , 허영범 , 김자은 , Kyo Seon Hwang , 이지현 , 이화진 , 천유림 , 정나영 and 정준양 . 2023, “Anti-proliferative Profiling of 6,000 Representative Compounds from the Korean Chemical Bank Diversified Compound Library in De-differentiated Schwann Cells”, vol.36, no.3, pp. 103 - 110. Available from: doi:10.11637/aba.2023.36.3.103
Mohammad Ashrafuddin Khan 외. “Anti-proliferative Profiling of 6,000 Representative Compounds from the Korean Chemical Bank Diversified Compound Library in De-differentiated Schwann Cells“ 해부·생물인류학 36.3 pp. 103 - 110. (2023): 103.
Mohammad Ashrafuddin Khan , 이세연 , 허영범 , 김자은 , Kyo Seon Hwang , 이지현 , 이화진 , 천유림 , 정나영 , 정준양 . Anti-proliferative Profiling of 6,000 Representative Compounds from the Korean Chemical Bank Diversified Compound Library in De-differentiated Schwann Cells 해부·생물인류학 [Internet]. 2023; 36(3), : 103 - 110. Available from: doi:10.11637/aba.2023.36.3.103
Mohammad Ashrafuddin Khan , 이세연 , 허영범 , 김자은 , Kyo Seon Hwang , 이지현 , 이화진 , 천유림 , 정나영 and 정준양 . “Anti-proliferative Profiling of 6,000 Representative Compounds from the Korean Chemical Bank Diversified Compound Library in De-differentiated Schwann Cells“ 해부·생물인류학 36, no.3, (2023): 103 - 110. doi: :10.11637/aba.2023.36.3.103