Unraveling the Anticancer Efficacy and Biomolecular Properties of Ru(II)-Arene Complexes of Pyrene-Based Thiosemicarbazone Ligands: A Comprehensive In Silico/In Vitro Exploration
Само за регистроване кориснике
2024
Аутори
Vadakkedathu Palakkeezhillam, Vishnunarayanan NamboothiriHaribabu, Jebiti
Suresh Kumar, Vaishnu
Santibanez, Juan F.
Manakkadan, Vipin
Rasin, Puthiyavalappil
Garg, Mohit
Bhuvanesh, Nattamai
Sreekanth, Anandaram
Чланак у часопису (Објављена верзија)
Метаподаци
Приказ свих података о документуАпстракт
We report the successful synthesis and comprehensive characterization of novel Ru(II)-arene complexes incorporating pyrene-based thiosemicarbazone (TSC) ligands. Utilizing a suite of advanced spectroscopic techniques including ultraviolet–visible (UV–visible), Fourier transform infrared (FT-IR), 1H NMR, 13C NMR, and high-resolution mass spectrometry (HRMS), the intricate structural and electronic nuances of these complexes were elucidated. X-ray crystallographic data unequivocally affirmed the ligands’ preferential coordination through the thionyl sulfur and imine nitrogen moieties with the Ru(II) ion. Rigorous density functional theory (DFT) computations reveal these complexes as exemplary electron donors, concomitantly hinting at their significant bioactive potential. Notably, molecular docking and molecular dynamic simulation studies suggest that they are potential SND1 protein inhibitors, which are essential proteins in the functioning of cancer cells. Furthermore, they have a stro...ng affinity for binding to CT-DNA and bovine serum albumin (BSA), indicating DNA intercalation and a strong protein-binding ability. Intriguingly, the Ru-arene TSC complexes unveiled potent cytotoxic activity against an array of cancerous cell lines─most notably MDA-MB-231 (IC50 = 10.2 ± 0.02 μM), A549 (IC50 = 25.7 ± 0.07 μM), and HeLa (IC50 = 20.7 ± 0.05 μM) for RuP2P emerging as a standout agent.
Извор:
Organometallics, 2024, 43, 3, 242-260Издавач:
- American Chemical Society
Институција/група
Institut za medicinska istraživanjaTY - JOUR AU - Vadakkedathu Palakkeezhillam, Vishnunarayanan Namboothiri AU - Haribabu, Jebiti AU - Suresh Kumar, Vaishnu AU - Santibanez, Juan F. AU - Manakkadan, Vipin AU - Rasin, Puthiyavalappil AU - Garg, Mohit AU - Bhuvanesh, Nattamai AU - Sreekanth, Anandaram PY - 2024 UR - http://rimi.imi.bg.ac.rs/handle/123456789/1468 AB - We report the successful synthesis and comprehensive characterization of novel Ru(II)-arene complexes incorporating pyrene-based thiosemicarbazone (TSC) ligands. Utilizing a suite of advanced spectroscopic techniques including ultraviolet–visible (UV–visible), Fourier transform infrared (FT-IR), 1H NMR, 13C NMR, and high-resolution mass spectrometry (HRMS), the intricate structural and electronic nuances of these complexes were elucidated. X-ray crystallographic data unequivocally affirmed the ligands’ preferential coordination through the thionyl sulfur and imine nitrogen moieties with the Ru(II) ion. Rigorous density functional theory (DFT) computations reveal these complexes as exemplary electron donors, concomitantly hinting at their significant bioactive potential. Notably, molecular docking and molecular dynamic simulation studies suggest that they are potential SND1 protein inhibitors, which are essential proteins in the functioning of cancer cells. Furthermore, they have a strong affinity for binding to CT-DNA and bovine serum albumin (BSA), indicating DNA intercalation and a strong protein-binding ability. Intriguingly, the Ru-arene TSC complexes unveiled potent cytotoxic activity against an array of cancerous cell lines─most notably MDA-MB-231 (IC50 = 10.2 ± 0.02 μM), A549 (IC50 = 25.7 ± 0.07 μM), and HeLa (IC50 = 20.7 ± 0.05 μM) for RuP2P emerging as a standout agent. PB - American Chemical Society T2 - Organometallics T1 - Unraveling the Anticancer Efficacy and Biomolecular Properties of Ru(II)-Arene Complexes of Pyrene-Based Thiosemicarbazone Ligands: A Comprehensive In Silico/In Vitro Exploration EP - 260 IS - 3 SP - 242 VL - 43 DO - 10.1021/acs.organomet.3c00394 ER -
@article{ author = "Vadakkedathu Palakkeezhillam, Vishnunarayanan Namboothiri and Haribabu, Jebiti and Suresh Kumar, Vaishnu and Santibanez, Juan F. and Manakkadan, Vipin and Rasin, Puthiyavalappil and Garg, Mohit and Bhuvanesh, Nattamai and Sreekanth, Anandaram", year = "2024", abstract = "We report the successful synthesis and comprehensive characterization of novel Ru(II)-arene complexes incorporating pyrene-based thiosemicarbazone (TSC) ligands. Utilizing a suite of advanced spectroscopic techniques including ultraviolet–visible (UV–visible), Fourier transform infrared (FT-IR), 1H NMR, 13C NMR, and high-resolution mass spectrometry (HRMS), the intricate structural and electronic nuances of these complexes were elucidated. X-ray crystallographic data unequivocally affirmed the ligands’ preferential coordination through the thionyl sulfur and imine nitrogen moieties with the Ru(II) ion. Rigorous density functional theory (DFT) computations reveal these complexes as exemplary electron donors, concomitantly hinting at their significant bioactive potential. Notably, molecular docking and molecular dynamic simulation studies suggest that they are potential SND1 protein inhibitors, which are essential proteins in the functioning of cancer cells. Furthermore, they have a strong affinity for binding to CT-DNA and bovine serum albumin (BSA), indicating DNA intercalation and a strong protein-binding ability. Intriguingly, the Ru-arene TSC complexes unveiled potent cytotoxic activity against an array of cancerous cell lines─most notably MDA-MB-231 (IC50 = 10.2 ± 0.02 μM), A549 (IC50 = 25.7 ± 0.07 μM), and HeLa (IC50 = 20.7 ± 0.05 μM) for RuP2P emerging as a standout agent.", publisher = "American Chemical Society", journal = "Organometallics", title = "Unraveling the Anticancer Efficacy and Biomolecular Properties of Ru(II)-Arene Complexes of Pyrene-Based Thiosemicarbazone Ligands: A Comprehensive In Silico/In Vitro Exploration", pages = "260-242", number = "3", volume = "43", doi = "10.1021/acs.organomet.3c00394" }
Vadakkedathu Palakkeezhillam, V. N., Haribabu, J., Suresh Kumar, V., Santibanez, J. F., Manakkadan, V., Rasin, P., Garg, M., Bhuvanesh, N.,& Sreekanth, A.. (2024). Unraveling the Anticancer Efficacy and Biomolecular Properties of Ru(II)-Arene Complexes of Pyrene-Based Thiosemicarbazone Ligands: A Comprehensive In Silico/In Vitro Exploration. in Organometallics American Chemical Society., 43(3), 242-260. https://doi.org/10.1021/acs.organomet.3c00394
Vadakkedathu Palakkeezhillam VN, Haribabu J, Suresh Kumar V, Santibanez JF, Manakkadan V, Rasin P, Garg M, Bhuvanesh N, Sreekanth A. Unraveling the Anticancer Efficacy and Biomolecular Properties of Ru(II)-Arene Complexes of Pyrene-Based Thiosemicarbazone Ligands: A Comprehensive In Silico/In Vitro Exploration. in Organometallics. 2024;43(3):242-260. doi:10.1021/acs.organomet.3c00394 .
Vadakkedathu Palakkeezhillam, Vishnunarayanan Namboothiri, Haribabu, Jebiti, Suresh Kumar, Vaishnu, Santibanez, Juan F., Manakkadan, Vipin, Rasin, Puthiyavalappil, Garg, Mohit, Bhuvanesh, Nattamai, Sreekanth, Anandaram, "Unraveling the Anticancer Efficacy and Biomolecular Properties of Ru(II)-Arene Complexes of Pyrene-Based Thiosemicarbazone Ligands: A Comprehensive In Silico/In Vitro Exploration" in Organometallics, 43, no. 3 (2024):242-260, https://doi.org/10.1021/acs.organomet.3c00394 . .