Molecular insights into the inhibition of early stages of Aβ peptide aggregation and destabilization of Alzheimer's Aβ protofibril by dipeptide D-Trp-Aib: A molecular modelling approach

Mohammed, Ali Abdulmawjood; Barale, Sagar S.; Kamble, Subodh A.; Paymal, Sneha; Sonawane, Kailas D.

doi:10.1016/j.ijbiomac.2023.124880

Cited by 8 publications

(4 citation statements)

References 65 publications

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“…Compounds 15 and 23 were docked at the C-terminal of the pentamer. 70 The 2-D interaction plots are shown in Fig. S1 (ESI † ).…”

Section: Resultsmentioning

confidence: 99%

Pregnenolone derivatives for the treatment of Alzheimer's disease: synthesis, and in vitro inhibition of amyloid β_1–42 peptide aggregation, acetylcholinesterase and carbonic anhydrase-II

Tahir,

Mobeen,

Hussain

et al. 2024

RSC Adv.

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“…Compounds 15 and 23 were docked at the C-terminal of the pentamer. 70 The 2-D interaction plots are shown in Fig. S1 (ESI † ).…”

Section: Resultsmentioning

confidence: 99%

Pregnenolone derivatives for the treatment of Alzheimer's disease: synthesis, and in vitro inhibition of amyloid β_1–42 peptide aggregation, acetylcholinesterase and carbonic anhydrase-II

Tahir,

Mobeen,

Hussain

et al. 2024

RSC Adv.

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“…The flexible residues located at the active site of CRL were designated for analysis. The utilization of the Lamarckian genetic algorithm (LGA) has been observed in the context of molecular docking research [ 20 , 21 , 30 ]. The maximum value for the number of energies was established as 2,500,000.…”

Section: Methodsmentioning

confidence: 99%

Molecular Modeling Insights into Metal-Organic Frameworks (MOFs) as a Potential Matrix for Immobilization of Lipase: An In Silico Study

Patil

Kamble

Dhanavade

et al. 2023

Biology

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CRL is a highly versatile enzyme that finds extensive utility in numerous industries, which is attributed to its selectivity and catalytic efficiency, which have been impeded by the impracticality of its implementation, leading to a loss of native catalytic activity and non-reusability. Enzyme immobilization is a necessary step for enabling its reuse, and it provides methods for regulating the biocatalyst’s functional efficacy in a synthetic setting. MOFs represent a novel category of porous materials possessing distinct superlative features that make MOFs an optimal host matrix for developing enzyme-MOF composites. In this study, we employed molecular modeling approaches, for instance, molecular docking and MD simulation, to explore the interactions between CRL and a specific MOF, ZIF-8. The present study involved conducting secondary structural analysis and homology modeling of CRL, followed by docking ZIF-8 with CRL. The results of the molecular docking analysis indicate that ZIF-8 was situated within the active site pocket of CRL, where it formed hydrogen bonds with Val-81, Phe-87, Ser-91, Asp-231, Thr-132, Lue-297, Phe-296, Phe-344, Thr-347, and Ser-450. The MD simulation analysis revealed that the CRL and ZIF-8 docked complex exhibited stability over the entire simulation period, and all interactions presented in the initial docked complex were maintained throughout the simulation. The findings derived from this investigation could promote comprehension of the molecular mechanisms underlying the interaction between CRL and ZIF-8 as well as the development of immobilized CRL for diverse industrial purposes.

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“…The development of amyloid pathology in AD involves a series of steps, starting with the aggregation of Aβ monomers, followed by the formation of dimer/trimers, oligomers, protofibrils, fibrils, and ultimately the deposition of insoluble amyloid plaques. 17 Aβ monoclonal antibodies (mAbs) can target different stages of this process and facilitate the clearance of Aβ. 18 Recently, the FDA has approved two mAbs, aducanumab and lecanemab.…”

Section: Immunotherapies With Anti-aβ Monoclonal Antibodies In Ad Pat...mentioning

confidence: 99%

Current Anti-Amyloid-β Therapy for Alzheimer’s Disease Treatment: From Clinical Research to Nanomedicine

Zhao,

Liu,

Ruan

et al. 2023

IJN

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Recent successive approval of anti-amyloid-β (Aβ) monoclonal antibodies as disease-modifying therapies against Alzheimer’s disease (AD) has raised great confidence in the development of anti-AD therapies; however, the current therapies still face the dilemma of significant adverse reactions and limited effects. In this review, we summarized the therapeutic characteristics of the approved anti-Aβ immunotherapies and dialectically analyzed the gains and losses from clinical trials. The review further proposed the reasonable selection of animal models in preclinical studies from the perspective of different animal models of Aβ deposition and deals in-depth with the recent advances of exploring preclinical nanomedical application in Aβ targeted therapy, aiming to provide a reliable systematic summary for the development of novel anti-Aβ therapies. Collectively, this review comprehensively dissects the pioneering work of Aβ-targeted therapies and proposed perspective insight into AD-modified therapies.

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Molecular insights into the inhibition of early stages of Aβ peptide aggregation and destabilization of Alzheimer's Aβ protofibril by dipeptide D-Trp-Aib: A molecular modelling approach

Cited by 8 publications

References 65 publications

Pregnenolone derivatives for the treatment of Alzheimer's disease: synthesis, and in vitro inhibition of amyloid β_1–42 peptide aggregation, acetylcholinesterase and carbonic anhydrase-II

Pregnenolone derivatives for the treatment of Alzheimer's disease: synthesis, and in vitro inhibition of amyloid β_1–42 peptide aggregation, acetylcholinesterase and carbonic anhydrase-II

Molecular Modeling Insights into Metal-Organic Frameworks (MOFs) as a Potential Matrix for Immobilization of Lipase: An In Silico Study

Current Anti-Amyloid-β Therapy for Alzheimer’s Disease Treatment: From Clinical Research to Nanomedicine

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Molecular insights into the inhibition of early stages of Aβ peptide aggregation and destabilization of Alzheimer's Aβ protofibril by dipeptide D-Trp-Aib: A molecular modelling approach

Cited by 8 publications

References 65 publications

Pregnenolone derivatives for the treatment of Alzheimer's disease: synthesis, and in vitro inhibition of amyloid β1–42 peptide aggregation, acetylcholinesterase and carbonic anhydrase-II

Pregnenolone derivatives for the treatment of Alzheimer's disease: synthesis, and in vitro inhibition of amyloid β1–42 peptide aggregation, acetylcholinesterase and carbonic anhydrase-II

Molecular Modeling Insights into Metal-Organic Frameworks (MOFs) as a Potential Matrix for Immobilization of Lipase: An In Silico Study

Current Anti-Amyloid-β Therapy for Alzheimer’s Disease Treatment: From Clinical Research to Nanomedicine

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Product

Resources

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Pregnenolone derivatives for the treatment of Alzheimer's disease: synthesis, and in vitro inhibition of amyloid β_1–42 peptide aggregation, acetylcholinesterase and carbonic anhydrase-II

Pregnenolone derivatives for the treatment of Alzheimer's disease: synthesis, and in vitro inhibition of amyloid β_1–42 peptide aggregation, acetylcholinesterase and carbonic anhydrase-II