4D-QSAR and MIA-QSAR Studies of Aminobenzimidazole Derivatives as Fourth-generation EGFR Inhibitors
CONCLUSION: These results will provide theoretical guidance for the research and development of aminobenzimidazole derivatives as new EGFRdel19 T790M C797S inhibitors.PMID:37957859 | DOI:10.2174/0115734064258994231106052633 (Source: Medicinal Chemistry)
Source: Medicinal Chemistry - November 14, 2023 Category: Chemistry Authors: Xuegong Jia Chaochun Wei Nana Tian Hong Yan Hongjun Wang Source Type: research

Determination of Novel SARS-CoV-2 Inhibitors by Combination of Machine Learning and Molecular Modeling Methods
CONCLUSION: The results confirmed that the ChEMBL ID:1193133 compound showed good Root Mean Square Deviation (RMSD), Root Mean Square Fluctuation (RMSF), hydrogen bonding, and remaining time in the active site; therefore, it was considered that it could be active against the virus. This compound was also tested for antiviral activity, and it was determined that it did not delay viral infection, although it was cytotoxic between 5mg/mL-1.25mg/mL concentrations. However, if other compounds could be tested, it might provide a chance to obtain activity, and compounds should also be tested against the enzymes as well as the oth...
Source: Medicinal Chemistry - November 14, 2023 Category: Chemistry Authors: Ersin G üner Özgür Özkan G özde Yalcin Ozkat S üreyya Ölgen Source Type: research

4D-QSAR and MIA-QSAR Studies of Aminobenzimidazole Derivatives as Fourth-generation EGFR Inhibitors
CONCLUSION: These results will provide theoretical guidance for the research and development of aminobenzimidazole derivatives as new EGFRdel19 T790M C797S inhibitors.PMID:37957859 | DOI:10.2174/0115734064258994231106052633 (Source: Medicinal Chemistry)
Source: Medicinal Chemistry - November 14, 2023 Category: Chemistry Authors: Xuegong Jia Chaochun Wei Nana Tian Hong Yan Hongjun Wang Source Type: research

Determination of Novel SARS-CoV-2 Inhibitors by Combination of Machine Learning and Molecular Modeling Methods
CONCLUSION: The results confirmed that the ChEMBL ID:1193133 compound showed good Root Mean Square Deviation (RMSD), Root Mean Square Fluctuation (RMSF), hydrogen bonding, and remaining time in the active site; therefore, it was considered that it could be active against the virus. This compound was also tested for antiviral activity, and it was determined that it did not delay viral infection, although it was cytotoxic between 5mg/mL-1.25mg/mL concentrations. However, if other compounds could be tested, it might provide a chance to obtain activity, and compounds should also be tested against the enzymes as well as the oth...
Source: Medicinal Chemistry - November 14, 2023 Category: Chemistry Authors: Ersin G üner Özgür Özkan G özde Yalcin Ozkat S üreyya Ölgen Source Type: research

4D-QSAR and MIA-QSAR Studies of Aminobenzimidazole Derivatives as Fourth-generation EGFR Inhibitors
CONCLUSION: These results will provide theoretical guidance for the research and development of aminobenzimidazole derivatives as new EGFRdel19 T790M C797S inhibitors.PMID:37957859 | DOI:10.2174/0115734064258994231106052633 (Source: Medicinal Chemistry)
Source: Medicinal Chemistry - November 14, 2023 Category: Chemistry Authors: Xuegong Jia Chaochun Wei Nana Tian Hong Yan Hongjun Wang Source Type: research

Determination of Novel SARS-CoV-2 Inhibitors by Combination of Machine Learning and Molecular Modeling Methods
CONCLUSION: The results confirmed that the ChEMBL ID:1193133 compound showed good Root Mean Square Deviation (RMSD), Root Mean Square Fluctuation (RMSF), hydrogen bonding, and remaining time in the active site; therefore, it was considered that it could be active against the virus. This compound was also tested for antiviral activity, and it was determined that it did not delay viral infection, although it was cytotoxic between 5mg/mL-1.25mg/mL concentrations. However, if other compounds could be tested, it might provide a chance to obtain activity, and compounds should also be tested against the enzymes as well as the oth...
Source: Medicinal Chemistry - November 14, 2023 Category: Chemistry Authors: Ersin G üner Özgür Özkan G özde Yalcin Ozkat S üreyya Ölgen Source Type: research

4D-QSAR and MIA-QSAR Studies of Aminobenzimidazole Derivatives as Fourth-generation EGFR Inhibitors
CONCLUSION: These results will provide theoretical guidance for the research and development of aminobenzimidazole derivatives as new EGFRdel19 T790M C797S inhibitors.PMID:37957859 | DOI:10.2174/0115734064258994231106052633 (Source: Medicinal Chemistry)
Source: Medicinal Chemistry - November 14, 2023 Category: Chemistry Authors: Xuegong Jia Chaochun Wei Nana Tian Hong Yan Hongjun Wang Source Type: research

Determination of Novel SARS-CoV-2 Inhibitors by Combination of Machine Learning and Molecular Modeling Methods
CONCLUSION: The results confirmed that the ChEMBL ID:1193133 compound showed good Root Mean Square Deviation (RMSD), Root Mean Square Fluctuation (RMSF), hydrogen bonding, and remaining time in the active site; therefore, it was considered that it could be active against the virus. This compound was also tested for antiviral activity, and it was determined that it did not delay viral infection, although it was cytotoxic between 5mg/mL-1.25mg/mL concentrations. However, if other compounds could be tested, it might provide a chance to obtain activity, and compounds should also be tested against the enzymes as well as the oth...
Source: Medicinal Chemistry - November 14, 2023 Category: Chemistry Authors: Ersin G üner Özgür Özkan G özde Yalcin Ozkat S üreyya Ölgen Source Type: research

4D-QSAR and MIA-QSAR Studies of Aminobenzimidazole Derivatives as Fourth-generation EGFR Inhibitors
CONCLUSION: These results will provide theoretical guidance for the research and development of aminobenzimidazole derivatives as new EGFRdel19 T790M C797S inhibitors.PMID:37957859 | DOI:10.2174/0115734064258994231106052633 (Source: Medicinal Chemistry)
Source: Medicinal Chemistry - November 14, 2023 Category: Chemistry Authors: Xuegong Jia Chaochun Wei Nana Tian Hong Yan Hongjun Wang Source Type: research

Determination of Novel SARS-CoV-2 Inhibitors by Combination of Machine Learning and Molecular Modeling Methods
CONCLUSION: The results confirmed that the ChEMBL ID:1193133 compound showed good Root Mean Square Deviation (RMSD), Root Mean Square Fluctuation (RMSF), hydrogen bonding, and remaining time in the active site; therefore, it was considered that it could be active against the virus. This compound was also tested for antiviral activity, and it was determined that it did not delay viral infection, although it was cytotoxic between 5mg/mL-1.25mg/mL concentrations. However, if other compounds could be tested, it might provide a chance to obtain activity, and compounds should also be tested against the enzymes as well as the oth...
Source: Medicinal Chemistry - November 14, 2023 Category: Chemistry Authors: Ersin G üner Özgür Özkan G özde Yalcin Ozkat S üreyya Ölgen Source Type: research

Synthesis and Structural Activity Relationship Study of Ursolic Acid Derivatives as Antitubercular Agent
CONCLUSION: The ursolic acid derivative UA-1H possesses significant in vitro antitubercular potential with favorable in silico pharmacokinetics. Hence, further in vivo assessments are suggested for UA-1H for its possible development into a secure and efficient antitubercular drug.PMID:37946341 | DOI:10.2174/0115734064256660231027042758 (Source: Medicinal Chemistry)
Source: Medicinal Chemistry - November 10, 2023 Category: Chemistry Authors: Sadhna Vishwakarma Santosh Kumar Srivastava Naveen K Khare Shiwa Chaubey Vinita Chaturvedi Priyanka Trivedi Sana Khan Feroz Khan Source Type: research

A Critical Review on Therapeutic Potential of Benzimidazole Derivatives: A Privileged Scaffold
Med Chem. 2023 Nov 8. doi: 10.2174/0115734064253813231025093707. Online ahead of print.ABSTRACTBenzimidazole nucleus is a predominant heterocycle displaying a wide spectrum of pharmacological activities. The privileged nature of the benzimidazole scaffold has been revealed by its presence in most small molecule drugs and in its ability to bind multiple receptors with high affinity. A literature review of the scaffold reveals several instances where structural modifications of the benzimidazole core have resulted in high-affinity lead compounds against a variety of biological targets. Hence, this structural moiety offers op...
Source: Medicinal Chemistry - November 10, 2023 Category: Chemistry Authors: N Ramalakshmi K Padma S Arunkumar S Amuthalakshmi Prabakaran A Richie R Bhandare Afzal B Shaik Source Type: research

Synthesis and Structural Activity Relationship Study of Ursolic Acid Derivatives as Antitubercular Agent
CONCLUSION: The ursolic acid derivative UA-1H possesses significant in vitro antitubercular potential with favorable in silico pharmacokinetics. Hence, further in vivo assessments are suggested for UA-1H for its possible development into a secure and efficient antitubercular drug.PMID:37946341 | DOI:10.2174/0115734064256660231027042758 (Source: Medicinal Chemistry)
Source: Medicinal Chemistry - November 10, 2023 Category: Chemistry Authors: Sadhna Vishwakarma Santosh Kumar Srivastava Naveen K Khare Shiwa Chaubey Vinita Chaturvedi Priyanka Trivedi Sana Khan Feroz Khan Source Type: research

A Critical Review on Therapeutic Potential of Benzimidazole Derivatives: A Privileged Scaffold
Med Chem. 2023 Nov 8. doi: 10.2174/0115734064253813231025093707. Online ahead of print.ABSTRACTBenzimidazole nucleus is a predominant heterocycle displaying a wide spectrum of pharmacological activities. The privileged nature of the benzimidazole scaffold has been revealed by its presence in most small molecule drugs and in its ability to bind multiple receptors with high affinity. A literature review of the scaffold reveals several instances where structural modifications of the benzimidazole core have resulted in high-affinity lead compounds against a variety of biological targets. Hence, this structural moiety offers op...
Source: Medicinal Chemistry - November 10, 2023 Category: Chemistry Authors: N Ramalakshmi K Padma S Arunkumar S Amuthalakshmi Prabakaran A Richie R Bhandare Afzal B Shaik Source Type: research

Synthesis and Structural Activity Relationship Study of Ursolic Acid Derivatives as Antitubercular Agent
CONCLUSION: The ursolic acid derivative UA-1H possesses significant in vitro antitubercular potential with favorable in silico pharmacokinetics. Hence, further in vivo assessments are suggested for UA-1H for its possible development into a secure and efficient antitubercular drug.PMID:37946341 | DOI:10.2174/0115734064256660231027042758 (Source: Medicinal Chemistry)
Source: Medicinal Chemistry - November 10, 2023 Category: Chemistry Authors: Sadhna Vishwakarma Santosh Kumar Srivastava Naveen K Khare Shiwa Chaubey Vinita Chaturvedi Priyanka Trivedi Sana Khan Feroz Khan Source Type: research