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  • 1
    Online Resource
    Online Resource
    Inhibition of monoamine oxidases by benzimidazole chalcone derivatives
    Springer Science and Business Media LLC ; 2023
    In:  Applied Biological Chemistry Vol. 66, No. 1 ( 2023-06-17)
    Details
    In: Applied Biological Chemistry, Springer Science and Business Media LLC, Vol. 66, No. 1 ( 2023-06-17)
    Abstract: Ten benzimidazole chalcone derivatives were synthesized, and their monoamine oxidase (MAO) inhibitory activity was evaluated. Most compounds showed higher inhibitory activity against MAO-B than MAO-A. Compound BCH2 exhibited an IC 50 value of 0.80 μM, thereby showing the most potent inhibition amongst all. In addition, BCH2 showed the highest MAO-B selectivity index (SI) with an SI value of 44.11 compared to MAO-A. Among the substituents, the halogen group showed the best MAO-B inhibition, and the ortho -position of the B ring showed better inhibitory activity than the para -site. In comparison with ortho -substituents, the inhibitory activity increased in the order, -Cl  〉  -Br  〉  -F  〉  -H. BCH2 was found to be a competitive inhibitor of the enzyme with optimum inhibition kinetics, where K i was found to be 0.25 ± 0.014 μM. In the reversibility experiment, BCH2 showed a recovery pattern after MAO-B inhibition, similar to that of lazabemide. Thus, BCH2 is a potent, reversible, and selective MAO-B inhibitor and has been suggested as a candidate for the treatment of neurological disorders.
    Type of Medium: Online Resource
    ISSN: 2468-0842
    URL: Article
    DOI: 10.1186/s13765-023-00795-1
    Language: English
    Publisher: Springer Science and Business Media LLC
    Publication Date: 2023
    detail.hit.zdb_id: 2846955-0
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  • 2
    Online Resource
    Online Resource
    A Review on Benzimidazole Scaffolds as Inhibitors of Mycobacterium tuberculosis Mycolyl-arabinogalactan-peptidoglycan Complex Biosynthesis
    Bentham Science Publishers Ltd. ; 2023
    In:  Combinatorial Chemistry & High Throughput Screening Vol. 26, No. 4 ( 2023-04), p. 668-681
    Details
    In: Combinatorial Chemistry & High Throughput Screening, Bentham Science Publishers Ltd., Vol. 26, No. 4 ( 2023-04), p. 668-681
    Abstract: Tuberculosis is one of the oldest known infectious diseases to mankind, caused by Mycobacterium tuberculosis. Although current treatment using first-line anti-tubercular drugs is proven to be effective, an infection caused by resistant strains, as in multidrug-resistant and extensive drug- resistant tuberculosis is still an impending challenge to treat. Objective: Our objective is to focus on reporting benzimidazole derivatives that are targeting mycobacterial membrane biosynthesis, particularly the mycobacterial mycolyl-arabinogalactanpeptidoglycan complexes. From the literature survey, it has been noted that targeting Mycobacterium tuberculosis cell membrane biosynthesis is an effective approach to fight against drug resistance in tuberculosis. Methods: Articles on benzimidazole derivatives as inhibitors of proteins responsible for the biosynthesis of the mycobacterial mycolyl-arabinogalactan-peptidoglycan complex have been selected. Results: By reviewing the anti-tubercular activity of the reported benzimidazole derivatives, we have concluded that a correlation between benzimidazole derivatives and their biological activity is found. It has been noted that benzimidazole derivatives with substitution at N1, C2, C5, and C6 positions have shown a greater affinity towards target proteins. Conclusion: Even though scientific advancement toward the prevention of tuberculosis has been quite significant in the past few decades, infection caused by resistant strains is a major concern. We have collected data on benzimidazole derivatives that inhibit the biosynthesis of mycolic acid, arabinogalactan and, peptidoglycan. From our observations, we conclude that majority of the molecules have given anti-tubercular activity in nanomolar range. Still there are few mycobacterial membrane biosynthesis proteins where benzimidazole as an inhibitor has yet to be explored.
    Type of Medium: Online Resource
    ISSN: 1386-2073
    URL: Article
    DOI: 10.2174/1386207325666220415144511
    Language: English
    Publisher: Bentham Science Publishers Ltd.
    Publication Date: 2023
    SSG: 15,3
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  • 3
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    Online Resource
    FDA-Approved Trifluoromethyl Group-Containing Drugs: A Review of 20 Years
    MDPI AG ; 2022
    In:  Processes Vol. 10, No. 10 ( 2022-10-11), p. 2054-
    Details
    In: Processes, MDPI AG, Vol. 10, No. 10 ( 2022-10-11), p. 2054-
    Abstract: As people around the world regard 2020 as the year of COVID-19, the medical community considers this year to be the second-best year, shared with the year 1996, with respect to the number of drug molecules approved by the US Food and Drug Administration (FDA). Both years, 2020 and 1996, had a record of 53 new drug molecules approved by the FDA. In the year 2020, 53 new chemical entities and 13 biological medicines were approved, including 10 monoclonal antibodies, 2 antibody-drug conjugates, 3 peptides, and 2 oligonucleotides. Among them, most of the compounds were found to have fluorine or fluorine-containing functional groups exhibiting numerous pharmacological activities. Herein, we summarized the trifluoromethyl (TFM, -CF3)-group-containing FDA-approved drugs for the last 20 years. This article specially features and details the previous 20-year literature data, covering CF3-incorporated potential drug molecules, including their syntheses and uses for various diseases and disorders. The review covers the detailed chemistry of 19 FDA-approved drugs in the past 20 years, which contains the TFM group as one of the pharmacophores.
    Type of Medium: Online Resource
    ISSN: 2227-9717
    URL: Article
    DOI: 10.3390/pr10102054
    Language: English
    Publisher: MDPI AG
    Publication Date: 2022
    detail.hit.zdb_id: 2720994-5
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  • 4
    Online Resource
    Online Resource
    Development of Halogenated Pyrazolines as Selective Monoamine Oxidase-B Inhibitors: Deciphering via Molecular Dynamics Approach
    MDPI AG ; 2021
    In:  Molecules Vol. 26, No. 11 ( 2021-05-28), p. 3264-
    Details
    In: Molecules, MDPI AG, Vol. 26, No. 11 ( 2021-05-28), p. 3264-
    Abstract: Halogens have been reported to play a major role in the inhibition of monoamine oxidase (MAO), relating to diverse cognitive functions of the central nervous system. Pyrazoline/halogenated pyrazolines were investigated for their inhibitory activities against human monoamine oxidase-A and -B. Halogen substitutions on the phenyl ring located at the fifth position of pyrazoline showed potent MAO-B inhibition. Compound 3-(4-ethoxyphenyl)-5-(4-fluorophenyl)-4,5-dihydro-1H-pyrazole (EH7) showed the highest potency against MAO-B with an IC50 value of 0.063 µM. The potencies against MAO-B were increased in the order of –F (in EH7) 〉 –Cl (EH6) 〉 –Br (EH8) 〉 –H (EH1). The residual activities of most compounds for MAO-A were 〉 50% at 10 µM, except for EH7 and EH8 (IC50 = 8.38 and 4.31 µM, respectively). EH7 showed the highest selectivity index (SI) value of 133.0 for MAO-B, followed by EH6 at 〉 55.8. EH7 was a reversible and competitive inhibitor of MAO-B in kinetic and reversibility experiments with a Ki value of 0.034 ± 0.0067 µM. The molecular dynamics study documented that EH7 had a good binding affinity and motional movement within the active site with high stability. It was observed by MM-PBSA that the chirality had little effect on the overall binding of EH7 to MAO-B. Thus, EH7 can be employed for the development of lead molecules for the treatment of various neurodegenerative disorders.
    Type of Medium: Online Resource
    ISSN: 1420-3049
    URL: Article
    DOI: 10.3390/molecules26113264
    Language: English
    Publisher: MDPI AG
    Publication Date: 2021
    detail.hit.zdb_id: 2008644-1
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  • 5
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    Online Resource
    Correction: Exploiting butyrylcholinesterase inhibitors through a combined 3-D pharmacophore modeling, QSAR, molecular docking, and molecular dynamics investigation
    Royal Society of Chemistry (RSC) ; 2023
    In:  RSC Advances Vol. 13, No. 16 ( 2023), p. 10956-10956
    Details
    In: RSC Advances, Royal Society of Chemistry (RSC), Vol. 13, No. 16 ( 2023), p. 10956-10956
    Abstract: Correction for ‘Exploiting butyrylcholinesterase inhibitors through a combined 3-D pharmacophore modeling, QSAR, molecular docking, and molecular dynamics investigation’ by Sunil Kumar et al. , RSC Adv. , 2023, 13 , 9513–9529, https://doi.org/10.1039/D3RA00526G.
    Type of Medium: Online Resource
    ISSN: 2046-2069
    URL: Article
    DOI: 10.1039/D3RA90030D
    Language: English
    Publisher: Royal Society of Chemistry (RSC)
    Publication Date: 2023
    detail.hit.zdb_id: 2623224-8
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  • 6
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    Online Resource
    Exploiting butyrylcholinesterase inhibitors through a combined 3-D pharmacophore modeling, QSAR, molecular docking, and molecular dynamics investigation
    Royal Society of Chemistry (RSC) ; 2023
    In:  RSC Advances Vol. 13, No. 14 ( 2023), p. 9513-9529
    Details
    In: RSC Advances, Royal Society of Chemistry (RSC), Vol. 13, No. 14 ( 2023), p. 9513-9529
    Abstract: Alzheimer's disease (AD), a neurodegenerative condition associated with ageing, can occur. AD gradually impairs memory and cognitive function, which leads to abnormal behavior, incapacity, and reliance. By 2050, there will likely be 100 million cases of AD in the world's population. Acetylcholinesterase (AChE) and butyrylcholinesterase (BuChE) inhibition are significant components of AD treatment. This work developed models using the genetic method multiple linear regression, atom-based, field-based, and 3-D pharmacophore modelling. Due to internal and external validation, all of the models have solid statistical ( R 2 〉 0.81 and Q 2 〉 0.77) underpinnings. From a pre-plated CNS library (6055), we discovered a hit compound using virtual screening on a QSAR model. Through molecular docking, additional hit compounds were investigated (XP mode). Finally, a molecular dynamics simulation revealed that the Molecule5093-4BDS complex was stable (100 ns). Finally, the expected ADME properties for the hit compounds (Molecule5093, Molecule1076, Molecule4412, Molecule1053, and Molecule3344) were found. According to the results of our investigation and the prospective hit compounds, BuChE inhibitors may be used as a treatment for AD.
    Type of Medium: Online Resource
    ISSN: 2046-2069
    URL: Article
    DOI: 10.1039/D3RA00526G
    Language: English
    Publisher: Royal Society of Chemistry (RSC)
    Publication Date: 2023
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  • 7
    Online Resource
    Online Resource
    A comprehensive review of the docking studies of chalcone for the development of selective MAO-B inhibitors
    Bentham Science Publishers Ltd. ; 2023
    In:  CNS & Neurological Disorders - Drug Targets Vol. 22 ( 2023-05-15)
    Details
    In: CNS & Neurological Disorders - Drug Targets, Bentham Science Publishers Ltd., Vol. 22 ( 2023-05-15)
    Abstract: Monoamine oxidase B is a crucial therapeutic target for neurodegenerative disorders like Alzheimer's and Parkinson's since they assist in disintegrating neurotransmitters such as dopamine in the brain. Pursuing efficacious monoamine oxidase B inhibitors is a hot topic, as contemporary therapeutic interventions have many shortcomings. Currently available FDA-approved monoamine oxidase inhibitors like safinamide, selegiline and rasagiline also have a variety of side effects like depression and insomnia. In the quest for a potent monoamine oxidase B inhibitor, sizeable, diverse chemical entities have been uncovered, including chalcones. Chalcone is a renowned structural framework that has been intensively explored for its monoamine oxidase B inhibitory activity.The structural resemblance of chalcone (1,3-diphenyl-2-propen-1-one) based compounds and 1,4-diphenyl-2-butene, a recognized MAO-B inhibitor, accounts for their MAO-B inhibitory activity. Therefore, multiple revisions to the chalcone scaffold have been attempted by the researchers to scrutinize the implications of substitutions onthe molecule's potency. In this work, we outline the docking investigation results of various chalcone analogues with monoamine oxidase B available in the literature until now to understand the interaction modes and influence of substituents. Here we focused on the interactions between reported chalcone derivatives and the active site of monoamine oxidase B and the influence of substitutions on those interactions. Detailed images illustrating the interactions and impact of the substituents or structural modifications on these interactions were used to support the docking results.
    Type of Medium: Online Resource
    ISSN: 1871-5273
    URL: Article
    DOI: 10.2174/1871527322666230515155000
    Language: English
    Publisher: Bentham Science Publishers Ltd.
    Publication Date: 2023
    SSG: 15,3
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