Mechanistic insights into novel cyano-pyrimidine pendant chalcone derivatives as LSD1 inhibitors by docking, ADMET, MM/GBSA, and molecular dynamics simulation

Amisha Gupta, Darakhshan Parveen, Faizul Azam, M. Shaquiquzzaman, Mymoona Akhter, Mariusz Jaremko, Abdul-Hamid Emwas, Mohammad Ahmed Khan, Suhel Parvez, Suruchi Khanna, Rituparna Palit, Umar Jahangir, M. Mumtaz Alam

Open source

DOI
10.1016/j.bbrep.2025.101937
Published
2025-03
Container
Biochemistry and Biophysics Reports
Publisher
Elsevier BV
Open access
unknown

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BibTeX

@article{allodium:10.1016/j.bbrep.2025.101937,
  title = {Mechanistic insights into novel cyano-pyrimidine pendant chalcone derivatives as LSD1 inhibitors by docking, ADMET, MM/GBSA, and molecular dynamics simulation},
  author = {Amisha Gupta and Darakhshan Parveen and Faizul Azam and M. Shaquiquzzaman and Mymoona Akhter and Mariusz Jaremko and Abdul-Hamid Emwas and Mohammad Ahmed Khan and Suhel Parvez and Suruchi Khanna and Rituparna Palit and Umar Jahangir and M. Mumtaz Alam},
  year = {2025},
  journal = {Biochemistry and Biophysics Reports},
  doi = {10.1016/j.bbrep.2025.101937},
  url = {https://doi.org/10.1016/j.bbrep.2025.101937}
}

RIS

TY  - JOUR
TI  - Mechanistic insights into novel cyano-pyrimidine pendant chalcone derivatives as LSD1 inhibitors by docking, ADMET, MM/GBSA, and molecular dynamics simulation
AU  - Amisha Gupta
AU  - Darakhshan Parveen
AU  - Faizul Azam
AU  - M. Shaquiquzzaman
AU  - Mymoona Akhter
AU  - Mariusz Jaremko
AU  - Abdul-Hamid Emwas
AU  - Mohammad Ahmed Khan
AU  - Suhel Parvez
AU  - Suruchi Khanna
AU  - Rituparna Palit
AU  - Umar Jahangir
AU  - M. Mumtaz Alam
PY  - 2025
JO  - Biochemistry and Biophysics Reports
DO  - 10.1016/j.bbrep.2025.101937
UR  - https://doi.org/10.1016/j.bbrep.2025.101937
ER  - 

APA

Gupta, A., Parveen, D., Azam, F., Shaquiquzzaman, M., Akhter, M., Jaremko, M., Emwas, A., Khan, M. A., Parvez, S., Khanna, S., Palit, R., Jahangir, U., & Alam, M. M. (2025). Mechanistic insights into novel cyano-pyrimidine pendant chalcone derivatives as LSD1 inhibitors by docking, ADMET, MM/GBSA, and molecular dynamics simulation. Biochemistry and Biophysics Reports. https://doi.org/10.1016/j.bbrep.2025.101937

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