In Silico Study, Protein Kinase Inhibition and Molecular Docking Study of Benzimidazole Derivatives
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作者:
Karthick, Kamaraj
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机构:
Rajalakshmi Inst Technol, Dept Chem, Chennai 600124, Tamil Nadu, IndiaRajalakshmi Inst Technol, Dept Chem, Chennai 600124, Tamil Nadu, India
Karthick, Kamaraj
[1
]
Abishek, Kamaraj
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机构:
Sadakathullah Appa Coll, Dept Zool, Tirunelveli, Tamil Nadu, IndiaRajalakshmi Inst Technol, Dept Chem, Chennai 600124, Tamil Nadu, India
Abishek, Kamaraj
[2
]
Jemima, Ebenezer Angel
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Trichy Res Inst Biotechnol Pvt Ltd, Trichy, IndiaRajalakshmi Inst Technol, Dept Chem, Chennai 600124, Tamil Nadu, India
Jemima, Ebenezer Angel
[3
]
机构:
[1] Rajalakshmi Inst Technol, Dept Chem, Chennai 600124, Tamil Nadu, India
[2] Sadakathullah Appa Coll, Dept Zool, Tirunelveli, Tamil Nadu, India
[3] Trichy Res Inst Biotechnol Pvt Ltd, Trichy, India
来源:
BIOINFORMATICS AND BIOLOGY INSIGHTS
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2024年
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18卷
关键词:
Benzimidazole derivatives;
in silico study;
protein kinase and molecular docking;
ANTICANCER;
MORTALITY;
AGENTS;
D O I:
10.1177/11779322241247635
中图分类号:
Q5 [生物化学];
学科分类号:
071010 ;
081704 ;
摘要:
Kinase enzymes play an important role in cellular proliferation, and inhibition of their activity is a major goal of cancer therapy. Protein kinase inhibitors as benzimidazole derivatives can be applied for prevention or treatment of cancers through inhibition of cell proliferation. To evaluate their protein kinase inhibitory effects, as well as the in silico study for active benzimidazole derivatives. Benzimidazole derivatives has presented significant therapeutic potential against several disorders and known to have numerous biological activities (such as antibacterial, antiviral and anti-inflammatory). Benzimidazole derivatives have shown significant potential in the reduction of viral load as well as in enhancing immunity. To forecast absorption, distribution, metabolism, excretion and toxicity, simply known as ADMET and the Lipinski rule of five parameters of the examined substances, the admetSAR and Swiss ADME were used. The ADMET predictions revealed that the compounds had good and safe pharmacokinetic features, making them acceptable for further development as therapeutic candidates in clinical trials. This study primarily focused on blocking 2 key targets of kinase proteins (CDK4/CycD1 and Aurora B). 2-Phenylbenzimidazole has shown the greatest inhibitory potential (with a binding energy of -8.2 kcal/mol) against protein kinase inhibitors. This study results would pave the potential lead medication for anticancer therapeutic strategies.
机构:
Govt Arts Coll Men, PG & Res Dept Chem, Chennai 600035, Tamil Nadu, India
Univ Madras, Chennai, Tamil Nadu, IndiaGovt Arts Coll Men, PG & Res Dept Chem, Chennai 600035, Tamil Nadu, India
Ganesan, M. S.
Raja, K. Kanmani
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Govt Arts Coll Men, PG & Res Dept Chem, Chennai 600035, Tamil Nadu, India
Univ Madras, Chennai, Tamil Nadu, IndiaGovt Arts Coll Men, PG & Res Dept Chem, Chennai 600035, Tamil Nadu, India
Raja, K. Kanmani
Narasimhan, K.
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Orchid Pharma Ltd, 138-149 SIDCO Ind Estate, Chennai 603110, Tamil Nadu, IndiaGovt Arts Coll Men, PG & Res Dept Chem, Chennai 600035, Tamil Nadu, India
Narasimhan, K.
Murugesan, S.
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机构:
Birla Inst Technol & Sci Pilani, Dept Pharm, Med Chem Res Lab, Pilani Campus, Pilani 333031, Rajasthan, IndiaGovt Arts Coll Men, PG & Res Dept Chem, Chennai 600035, Tamil Nadu, India
Murugesan, S.
Kumar, Banoth Karan
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Birla Inst Technol & Sci Pilani, Dept Pharm, Med Chem Res Lab, Pilani Campus, Pilani 333031, Rajasthan, IndiaGovt Arts Coll Men, PG & Res Dept Chem, Chennai 600035, Tamil Nadu, India
机构:
Cent Drug Res Inst, CSIR, Med & Proc Chem Div, Lucknow 226031, Uttar Pradesh, IndiaCent Drug Res Inst, CSIR, Med & Proc Chem Div, Lucknow 226031, Uttar Pradesh, India
Singh, Vinay Kr
Doharey, Pawan K.
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Cent Drug Res Inst, CSIR, Div Biochem, Lucknow 226031, Uttar Pradesh, IndiaCent Drug Res Inst, CSIR, Med & Proc Chem Div, Lucknow 226031, Uttar Pradesh, India
Doharey, Pawan K.
Kumar, Vikash
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Cent Drug Res Inst, CSIR, Mol & Struct Biol Div, Lucknow 226031, Uttar Pradesh, IndiaCent Drug Res Inst, CSIR, Med & Proc Chem Div, Lucknow 226031, Uttar Pradesh, India
Kumar, Vikash
Saxena, J. K.
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Cent Drug Res Inst, CSIR, Div Biochem, Lucknow 226031, Uttar Pradesh, IndiaCent Drug Res Inst, CSIR, Med & Proc Chem Div, Lucknow 226031, Uttar Pradesh, India
Saxena, J. K.
Siddiqi, M. I.
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Cent Drug Res Inst, CSIR, Mol & Struct Biol Div, Lucknow 226031, Uttar Pradesh, IndiaCent Drug Res Inst, CSIR, Med & Proc Chem Div, Lucknow 226031, Uttar Pradesh, India
Siddiqi, M. I.
Rathaur, Sushma
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Banaras Hindu Univ, Dept Biochem, Varanasi 221005, Uttar Pradesh, IndiaCent Drug Res Inst, CSIR, Med & Proc Chem Div, Lucknow 226031, Uttar Pradesh, India
Rathaur, Sushma
Narender, Tadigoppula
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Cent Drug Res Inst, CSIR, Med & Proc Chem Div, Lucknow 226031, Uttar Pradesh, IndiaCent Drug Res Inst, CSIR, Med & Proc Chem Div, Lucknow 226031, Uttar Pradesh, India
机构:
Univ Teknol MARA UiTM, Atta Ur Rahman Inst Nat Prod Discovery, Puncak Alam Campus, Puncak Akan 42300, Selangor De, Malaysia
Univ Teknol MARA UiTM, Fac Pharm, Puncak Alam Campus, Puncak Alam 42300, Selangor Darul, MalaysiaHazara Univ, Dept Chem, Mansehra 21300, Pakistan
Shah, Syed Adnan Ali
Gollapalli, Mohammed
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机构:
Imam Abdulrahman Bin Faisal Univ, CCSIT, POB 1982, Dammam 3144, Saudi ArabiaHazara Univ, Dept Chem, Mansehra 21300, Pakistan
机构:
Josip Juraj Strossmayer Univ, Fac Food Fac Osijek, Osijek 31000, CroatiaJosip Juraj Strossmayer Univ, Fac Food Fac Osijek, Osijek 31000, Croatia
Loncaric, Melita
Strelec, Ivica
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Josip Juraj Strossmayer Univ, Fac Food Fac Osijek, Osijek 31000, CroatiaJosip Juraj Strossmayer Univ, Fac Food Fac Osijek, Osijek 31000, Croatia
Strelec, Ivica
Pavic, Valentina
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Josip Juraj Strossmayer Univ Osijek, Dept Biol, Osijek 31000, CroatiaJosip Juraj Strossmayer Univ, Fac Food Fac Osijek, Osijek 31000, Croatia
Pavic, Valentina
Subaric, Domagoj
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机构:
Josip Juraj Strossmayer Univ Osijek, Fac Agrobiotech Sci Osijek, Dept Agroecol & Environm Protect, Osijek 31000, CroatiaJosip Juraj Strossmayer Univ, Fac Food Fac Osijek, Osijek 31000, Croatia
Subaric, Domagoj
Rastija, Vesna
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Josip Juraj Strossmayer Univ Osijek, Fac Agrobiotech Sci Osijek, Dept Agroecol & Environm Protect, Osijek 31000, CroatiaJosip Juraj Strossmayer Univ, Fac Food Fac Osijek, Osijek 31000, Croatia
Rastija, Vesna
Molnar, Maja
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Josip Juraj Strossmayer Univ, Fac Food Fac Osijek, Osijek 31000, CroatiaJosip Juraj Strossmayer Univ, Fac Food Fac Osijek, Osijek 31000, Croatia
机构:
Sultan Qaboos Univ, Coll Sci, Dept Chem, POB 36, Muscat 123, Oman
Univ Tehran Med Sci, Inst Pharmaceut Sci TIPS, Drug Design & Dev Res Ctr, Tehran 1417614411, IranSultan Qaboos Univ, Coll Sci, Dept Chem, POB 36, Muscat 123, Oman
Moghadam, Ebrahim Saeedian
Al-Sadi, Abdullah Mohammed
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Sultan Qaboos Univ, Coll Agr & Marine Sci, Dept Crop Sci, Muscat 123, OmanSultan Qaboos Univ, Coll Sci, Dept Chem, POB 36, Muscat 123, Oman
Al-Sadi, Abdullah Mohammed
Talebi, Meysam
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Univ Tehran Med Sci, Fac Pharm, Dept Med Chem, Tehran 1417614411, IranSultan Qaboos Univ, Coll Sci, Dept Chem, POB 36, Muscat 123, Oman
Talebi, Meysam
Amanlou, Massoud
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机构:
Univ Tehran Med Sci, Fac Pharm, Dept Med Chem, Tehran 1417614411, Iran
Univ Tehran Med Sci, Inst Pharmaceut Sci TIPS, Drug Design & Dev Res Ctr, Tehran 1417614411, IranSultan Qaboos Univ, Coll Sci, Dept Chem, POB 36, Muscat 123, Oman
Amanlou, Massoud
Amini, Mohsen
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机构:
Univ Tehran Med Sci, Fac Pharm, Dept Med Chem, Tehran 1417614411, Iran
Univ Tehran Med Sci, Inst Pharmaceut Sci TIPS, Drug Design & Dev Res Ctr, Tehran 1417614411, IranSultan Qaboos Univ, Coll Sci, Dept Chem, POB 36, Muscat 123, Oman
Amini, Mohsen
Abdel-Jalil, Raid
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Sultan Qaboos Univ, Coll Sci, Dept Chem, POB 36, Muscat 123, OmanSultan Qaboos Univ, Coll Sci, Dept Chem, POB 36, Muscat 123, Oman