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已发表论文
基于分子对接、分子动力学模拟和结合自由能计算评估新型香豆素在 HL-60 细胞系中的抗癌活性
Authors Humayun N, Rabbi F, Sohail M, Khan A, Zeb A, Nisar A, Rahim A, Shao C, Wang S , Younas A
Received 16 July 2025
Accepted for publication 29 January 2026
Published 7 February 2026 Volume 2026:19 554081
DOI https://doi.org/10.2147/OTT.S554081
Checked for plagiarism Yes
Review by Single anonymous peer review
Peer reviewer comments 2
Editor who approved publication: Prof. Dr. Geoffrey Pietersz
Nuzhat Humayun,1,* Fazle Rabbi,1,* Muhammad Sohail,2 Ashrafullah Khan,1 Amir Zeb,1 Amna Nisar,3 Abdur Rahim,4 Chuxiao Shao,5 Shuanghu Wang,5 Ayesha Younas5
1Department of Pharmacy, Abasyn University, Peshawar, Khyber Pakhtunkhwa, 25000, Pakistan; 2Key Laboratory of Imaging Diagnosis and Minimally Invasive Intervention Research, Zhejiang Engineering Research Center of Interventional Medicine Engineering and Biotechnology, Key Laboratory of Precision Medicine of Lishui City, Lishui Hospital of Zhejiang University, Lishui, 323000, People’s Republic of China; 3Department of Pharmacy, University of Peshawar, Peshawar, Khyber Pakhtunkhwa, 25120, Pakistan; 4Department of Pharmacy, CECOS University of IT & Emerging Sciences, Peshawar, Khyber Pakhtunkhwa, Pakistan; 5Central Laboratory of The Lishui Hospital of Wenzhou Medical University, Lishui People’s Hospital, The First Affiliated Hospital of Lishui University, Lishui, Zhejiang, 323000, People’s Republic of China
*These authors contributed equally to this work
Correspondence: Fazle Rabbi, Department of Pharmacy, Abasyn University Peshawar, Peshawar, 25000, Pakistan, Tel +92 3149244566, Email fazle.rabbi@abasyn.edu.pk Ayesha Younas, Central Laboratory of The Lishui Hospital of Wenzhou Medical University, Lishui People’s Hospital, The First Affiliated Hospital of Lishui University, Lishui, Zhejiang, 323000, People’s Republic of China, Tel +86 13007613318, Email ay.ayeshayounas@gmail.com
Introduction: Leukemia, a prevalent malignancy characterized by chromosomal aberrations, was targeted in this study to assess the anti-cancer potential of naturally isolated novel coumarins.
Methods: Novel coumarins (isolated from the natural source Sterculia colorata) were assessed against HL-60 leukemia cells using in vitro and in silico approaches.
Results: The MTT assay demonstrated significant cytotoxicity of the compounds against HL-60 cells. Molecular docking studies revealed strong binding interactions with CDK-2 and BCL-2 proteins, supporting the in vitro results. Compound 2 exhibited the highest binding energy with CDK-2. Molecular dynamics simulations, binding free energy calculations, principal component analysis (PCA), and free energy landscape analyses were performed to assess the stability of the Compound 2-CDK-2 complex. The results indicated that the complex remained stable during the MD simulation with favorable binding free energies. ADMET predictions confirmed favorable pharmacokinetic profiles and safety from hERG blockade.
Conclusion: These findings highlight the compounds’ promising pharmacological activity and potential for further drug development, though additional studies are needed to explore their clinical applications.
Keywords: coumarins, cell viability, docking, bioactivities, leukemia
1Department of Pharmacy, Abasyn University, Peshawar, Khyber Pakhtunkhwa, 25000, Pakistan; 2Key Laboratory of Imaging Diagnosis and Minimally Invasive Intervention Research, Zhejiang Engineering Research Center of Interventional Medicine Engineering and Biotechnology, Key Laboratory of Precision Medicine of Lishui City, Lishui Hospital of Zhejiang University, Lishui, 323000, People’s Republic of China; 3Department of Pharmacy, University of Peshawar, Peshawar, Khyber Pakhtunkhwa, 25120, Pakistan; 4Department of Pharmacy, CECOS University of IT & Emerging Sciences, Peshawar, Khyber Pakhtunkhwa, Pakistan; 5Central Laboratory of The Lishui Hospital of Wenzhou Medical University, Lishui People’s Hospital, The First Affiliated Hospital of Lishui University, Lishui, Zhejiang, 323000, People’s Republic of China
*These authors contributed equally to this work
Correspondence: Fazle Rabbi, Department of Pharmacy, Abasyn University Peshawar, Peshawar, 25000, Pakistan, Tel +92 3149244566, Email fazle.rabbi@abasyn.edu.pk Ayesha Younas, Central Laboratory of The Lishui Hospital of Wenzhou Medical University, Lishui People’s Hospital, The First Affiliated Hospital of Lishui University, Lishui, Zhejiang, 323000, People’s Republic of China, Tel +86 13007613318, Email ay.ayeshayounas@gmail.com
Introduction: Leukemia, a prevalent malignancy characterized by chromosomal aberrations, was targeted in this study to assess the anti-cancer potential of naturally isolated novel coumarins.
Methods: Novel coumarins (isolated from the natural source Sterculia colorata) were assessed against HL-60 leukemia cells using in vitro and in silico approaches.
Results: The MTT assay demonstrated significant cytotoxicity of the compounds against HL-60 cells. Molecular docking studies revealed strong binding interactions with CDK-2 and BCL-2 proteins, supporting the in vitro results. Compound 2 exhibited the highest binding energy with CDK-2. Molecular dynamics simulations, binding free energy calculations, principal component analysis (PCA), and free energy landscape analyses were performed to assess the stability of the Compound 2-CDK-2 complex. The results indicated that the complex remained stable during the MD simulation with favorable binding free energies. ADMET predictions confirmed favorable pharmacokinetic profiles and safety from hERG blockade.
Conclusion: These findings highlight the compounds’ promising pharmacological activity and potential for further drug development, though additional studies are needed to explore their clinical applications.
Keywords: coumarins, cell viability, docking, bioactivities, leukemia