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  1. Article: In vitro

    Anjum, Hina / Sofi, Ghulamuddin / Shahwan, Moyad / Khan, Mohd Shahnawaz / Shamsi, Anas / Shamsi, Shariq

    Heliyon

    2023  Volume 9, Issue 5, Page(s) e16154

    Abstract: ... ...

    Abstract Panwad
    Language English
    Publishing date 2023-05-09
    Publishing country England
    Document type Journal Article
    ZDB-ID 2835763-2
    ISSN 2405-8440
    ISSN 2405-8440
    DOI 10.1016/j.heliyon.2023.e16154
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  2. Article: Elucidating the Impact of Deleterious Mutations on IGHG1 and Their Association with Huntington's Disease.

    Shafie, Alaa / Ashour, Amal Adnan / Anjum, Farah / Shamsi, Anas / Hassan, Md Imtaiyaz

    Journal of personalized medicine

    2024  Volume 14, Issue 4

    Abstract: Huntington's disease (HD) is a chronic, inherited neurodegenerative condition marked by chorea, dementia, and changes in personality. The primary cause of HD is a mutation characterized by the expansion of a triplet repeat (CAG) within ... ...

    Abstract Huntington's disease (HD) is a chronic, inherited neurodegenerative condition marked by chorea, dementia, and changes in personality. The primary cause of HD is a mutation characterized by the expansion of a triplet repeat (CAG) within the
    Language English
    Publishing date 2024-04-01
    Publishing country Switzerland
    Document type Journal Article
    ZDB-ID 2662248-8
    ISSN 2075-4426
    ISSN 2075-4426
    DOI 10.3390/jpm14040380
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  3. Article: In vitro

    Fathima A, Farhath / Khan, Imran / Irfhan N, Mohammed / Ahmed N, Zaheer / Anwar, Noman / Khan, Mohd Shahnawaz / Yadav, Dharmendra Kumar / Shamsi, Shariq / Shamsi, Anas

    Heliyon

    2024  Volume 10, Issue 3, Page(s) e25284

    Abstract: ... ...

    Abstract Ustukhuddūs
    Language English
    Publishing date 2024-01-26
    Publishing country England
    Document type Journal Article
    ZDB-ID 2835763-2
    ISSN 2405-8440
    ISSN 2405-8440
    DOI 10.1016/j.heliyon.2024.e25284
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  4. Article: Evaluation of binding mechanism of dietary phytochemical, capsaicin, with human transferrin: targeting neurodegenerative diseases therapeutics.

    Alrouji, Mohammed / Alhumaydhi, Fahad A / Venkatesan, Kumar / Sharaf, Sharaf E / Shahwan, Moyad / Shamsi, Anas

    Frontiers in pharmacology

    2024  Volume 15, Page(s) 1348128

    Abstract: Human transferrin (htf) plays a crucial role in regulating the balance of iron within brain cells; any disruption directly contributes to the development of Neurodegenerative Diseases (NDs) and other related pathologies, especially Alzheimer's Disease ( ... ...

    Abstract Human transferrin (htf) plays a crucial role in regulating the balance of iron within brain cells; any disruption directly contributes to the development of Neurodegenerative Diseases (NDs) and other related pathologies, especially Alzheimer's Disease (AD). In recent times, a transition towards natural compounds is evident to treat diseases and this shift is mainly attributed to their broad therapeutic potential along with minimal side effects. Capsaicin, a natural compound abundantly found in red and chili peppers, possess neuroprotective potential. The current work targets to decipher the interaction mechanism of capsaicin with htf using experimental and computational approaches. Molecular docking analysis revealed that capsaicin occupies the iron binding pocket of htf, with good binding affinity. Further, the binding mechanism was investigated atomistically using Molecular dynamic (MD) simulation approach. The results revealed no significant alterations in the structure of htf implying the stability of the complex.
    Language English
    Publishing date 2024-03-01
    Publishing country Switzerland
    Document type Journal Article
    ZDB-ID 2587355-6
    ISSN 1663-9812
    ISSN 1663-9812
    DOI 10.3389/fphar.2024.1348128
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  5. Article ; Online: Unlocking therapeutic potential: computational insights into TREM2 protein targeting with FDA-approved drugs for neurodegeneration.

    Alrouji, Mohammed / Yasmin, Sabina / Alhumaydhi, Fahad A / Sharaf, Sharaf E / Shahwan, Moyad / Shamsi, Anas

    Journal of biomolecular structure & dynamics

    2024  , Page(s) 1–11

    Abstract: Neurodegenerative diseases such as Alzheimer's disease (AD) pose a significant global health challenge that requires the exploration of innovative therapeutic strategies. Triggering receptor expressed on myeloid cells-2 (TREM2) is one of the critical ... ...

    Abstract Neurodegenerative diseases such as Alzheimer's disease (AD) pose a significant global health challenge that requires the exploration of innovative therapeutic strategies. Triggering receptor expressed on myeloid cells-2 (TREM2) is one of the critical proteins involved in immune regulation and neuroinflammation. It has emerged as a promising therapeutic target to develop treatments for neurodegenerative disorders like AD. Here, we employed a comprehensive virtual screening approach to identify potential small molecule inhibitors among FDA-approved drugs for TREM2. The docking study reveals significant binding affinity, ranging from -7.8 kcal/mol to -8.5 kcal/mol, for the elucidated hits against TREM2, accompanied by several crucial interactions. Among the repurposed drugs identified in the initial screening, Carpipramine, Clocapramine, and Pimozide stood out due to their notable binding potential and favorable drug profiling. Further, we conducted molecular dynamics (MD) simulations on the selected molecules that probed their structural dynamics and stability within the TREM2 binding pocket. The structural parameters and hydrogen bond dynamics remained remarkably stable throughout the simulated trajectories. Furthermore, we performed principal component analysis (PCA) and constructed free energy landscapes (FELs) to gain deeper insights into ligand binding and conformational flexibility of TREM2. The findings revealed that the elucidated molecules, Carpipramine, Clocapramine, and Pimozide, exhibited an exceptional fit within the binding pocket of TREM2 with remarkable stability and interaction patterns throughout the 500 ns simulation window. Interestingly, these molecules possessed a spectrum of anti-neurodegenerative properties and favorable drug profiles, which suggest their potential as promising drug candidates for repurposing in the treatment of AD.Communicated by Ramaswamy H. Sarma.
    Language English
    Publishing date 2024-02-19
    Publishing country England
    Document type Journal Article
    ZDB-ID 49157-3
    ISSN 1538-0254 ; 0739-1102
    ISSN (online) 1538-0254
    ISSN 0739-1102
    DOI 10.1080/07391102.2024.2317987
    Database MEDical Literature Analysis and Retrieval System OnLINE

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    In stock of ZB MED Cologne/Königswinter

    Zs.A 2093: Show issues Location:
    Je nach Verfügbarkeit (siehe Angabe bei Bestand)
    bis Jg. 1994: Bestellungen von Artikeln über das Online-Bestellformular
    Jg. 1995 - 2021: Lesesall (1.OG)
    ab Jg. 2022: Lesesaal (EG)

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  6. Article: The neuroprotective potential of phytochemicals in traumatic brain injury: mechanistic insights and pharmacological implications.

    Hasan, Gulam Mustafa / Anwar, Saleha / Shamsi, Anas / Sohal, Sukhwinder Singh / Hassan, Md Imtaiyaz

    Frontiers in pharmacology

    2024  Volume 14, Page(s) 1330098

    Abstract: Traumatic brain injury (TBI) leads to brain damage, comprising both immediate primary damage and a subsequent cascade of secondary injury mechanisms. The primary injury results in localized brain damage, while the secondary damage initiates inflammatory ... ...

    Abstract Traumatic brain injury (TBI) leads to brain damage, comprising both immediate primary damage and a subsequent cascade of secondary injury mechanisms. The primary injury results in localized brain damage, while the secondary damage initiates inflammatory responses, followed by the disruption of the blood-brain barrier, infiltration of peripheral blood cells, brain edema, and the release of various immune mediators, including chemotactic factors and interleukins. TBI disrupts molecular signaling, cell structures, and functions. In addition to physical tissue damage, such as axonal injuries, contusions, and haemorrhages, TBI interferes with brain functioning, impacting cognition, decision-making, memory, attention, and speech capabilities. Despite a deep understanding of the pathophysiology of TBI, an intensive effort to evaluate the underlying mechanisms with effective therapeutic interventions is imperative to manage the repercussions of TBI. Studies have commenced to explore the potential of employing natural compounds as therapeutic interventions for TBI. These compounds are characterized by their low toxicity and limited interactions with conventional drugs. Moreover, many natural compounds demonstrate the capacity to target various aspects of the secondary injury process. While our understanding of the pathophysiology of TBI, there is an urgent need for effective therapeutic interventions to mitigate its consequences. Here, we aimed to summarize the mechanism of action and the role of phytochemicals against TBI progression. This review discusses the therapeutic implications of various phytonutrients and addresses primary and secondary consequences of TBI. In addition, we highlighted the roles of emerging phytochemicals as promising candidates for therapeutic intervention of TBI. The review highlights the neuroprotective roles of phytochemicals against TBI and the mechanistic approach. Furthermore, our efforts focused on the underlying mechanisms, providing a better understanding of the therapeutic potential of phytochemicals in TBI therapeutics.
    Language English
    Publishing date 2024-01-04
    Publishing country Switzerland
    Document type Journal Article ; Review
    ZDB-ID 2587355-6
    ISSN 1663-9812
    ISSN 1663-9812
    DOI 10.3389/fphar.2023.1330098
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  7. Article ; Online: Targeting PDE4A for therapeutic potential: exploiting drug repurposing approach through virtual screening and molecular dynamics.

    Shamsi, Anas / Khan, Mohd Shahnawaz / Altwaijry, Nojood / Hassan, Nageeb / Shahwan, Moyad / Yadav, Dharmendra Kumar

    Journal of biomolecular structure & dynamics

    2024  , Page(s) 1–13

    Abstract: cAMP-specific 3',5'-cyclic phosphodiesterase 4 A (PDE4A) holds a pivotal role in modulating intracellular levels of cyclic adenosine monophosphate (cAMP). Targeting PDE4A with novel therapeutic agents shows promise in addressing neurological disorders (e. ...

    Abstract cAMP-specific 3',5'-cyclic phosphodiesterase 4 A (PDE4A) holds a pivotal role in modulating intracellular levels of cyclic adenosine monophosphate (cAMP). Targeting PDE4A with novel therapeutic agents shows promise in addressing neurological disorders (e.g. Alzheimer's and Parkinson's diseases), mood disorders (depression, anxiety), inflammatory conditions (asthma, chronic obstructive pulmonary disease), and even cancer. In this study, we present a comprehensive approach that integrates virtual screening and molecular dynamics (MD) simulations to identify potential inhibitors of PDE4A from the existing pool of FDA-approved drugs. The initial compound selection was conducted focusing on binding affinity scores, which led to the identification of several high-affinity compounds with potential PDE4A binding properties. From the refined selection process, two promising compounds, Fluspirilene and Dihydroergocristine, emerged as strong candidates, displaying substantial affinity and specificity for the PDE4A binding site. Interaction analysis provided robust evidence of their binding capabilities. To gain deeper insights into the dynamic behavior of Fluspirilene and Dihydroergocristine in complex with PDE4A, we conducted 300 ns MD simulations, principal components analysis (PCA), and free energy landscape (FEL) analysis. These analyses revealed that Fluspirilene and Dihydroergocristine binding stabilized the PDE4A structure and induced minimal conformational changes, highlighting their potential as potent binders. In conclusion, our study systematically explores repurposing existing FDA-approved drugs as PDE4A inhibitors through a comprehensive virtual screening pipeline. The identified compounds, Fluspirilene and Dihydroergocristine, exhibit a strong affinity for PDE4A, displaying characteristics that support their suitability for further development as potential therapeutic agents for conditions associated with PDE4A dysfunction.Communicated by Ramaswamy H. Sarma.
    Language English
    Publishing date 2024-01-29
    Publishing country England
    Document type Journal Article
    ZDB-ID 49157-3
    ISSN 1538-0254 ; 0739-1102
    ISSN (online) 1538-0254
    ISSN 0739-1102
    DOI 10.1080/07391102.2024.2308764
    Database MEDical Literature Analysis and Retrieval System OnLINE

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    In stock of ZB MED Cologne/Königswinter

    Zs.A 2093: Show issues Location:
    Je nach Verfügbarkeit (siehe Angabe bei Bestand)
    bis Jg. 1994: Bestellungen von Artikeln über das Online-Bestellformular
    Jg. 1995 - 2021: Lesesall (1.OG)
    ab Jg. 2022: Lesesaal (EG)

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  8. Article ; Online: Correction: Identifying β-secretase 1 (BACE1) inhibitors from plant-based compounds: an approach targeting Alzheimer's therapeutics employing molecular docking and dynamics simulation.

    Alrouji, Mohammed / Alhumaydhi, Fahad A / Al Abdulmonem, Waleed / Sharaf, Sharaf E / Shahwan, Moyad / Majrashi, Taghreed A / Atiya, Akhtar / Shamsi, Anas

    Molecular diversity

    2024  

    Language English
    Publishing date 2024-03-21
    Publishing country Netherlands
    Document type Published Erratum
    ZDB-ID 1376507-3
    ISSN 1573-501X ; 1381-1991
    ISSN (online) 1573-501X
    ISSN 1381-1991
    DOI 10.1007/s11030-023-10804-6
    Database MEDical Literature Analysis and Retrieval System OnLINE

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    In stock of ZB MED Cologne/Königswinter

    Zs.A 4946: Show issues Location:
    Je nach Verfügbarkeit (siehe Angabe bei Bestand)
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    Jg. 1995 - 2021: Lesesall (2.OG)
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  9. Article ; Online: Understanding the Modulation of α-Synuclein Fibrillation by

    Khan, Tanzeel / Waseem, Rashid / Shahid, Mohammad / Ansari, Jaoud / Hassan, Md Imtaiyaz / Shamsi, Anas / Islam, Asimul

    ACS omega

    2024  Volume 9, Issue 10, Page(s) 12262–12271

    Abstract: α-Synuclein (α-Syn) fibrillation is a prominent contributor to neuronal deterioration and plays a significant role in the advancement of Parkinson's Disease (PD). Considering this, the exploration of novel compounds that can inhibit or modulate the ... ...

    Abstract α-Synuclein (α-Syn) fibrillation is a prominent contributor to neuronal deterioration and plays a significant role in the advancement of Parkinson's Disease (PD). Considering this, the exploration of novel compounds that can inhibit or modulate the aggregation of α-Syn is a topic of significant research. This study, for the first time, elucidated the effect of
    Language English
    Publishing date 2024-02-29
    Publishing country United States
    Document type Journal Article
    ISSN 2470-1343
    ISSN (online) 2470-1343
    DOI 10.1021/acsomega.4c00595
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  10. Article ; Online: In vitro and In vivo study targeting the development of Unani Antidermatophytic Cream

    Hina Anjum / Ghulamuddin Sofi / Moyad Shahwan / Mohd Shahnawaz Khan / Anas Shamsi / Shariq Shamsi

    Heliyon, Vol 9, Iss 5, Pp e16154- (2023)

    Implication of Herbal Formulations in Treatment of Dermatophytosis

    2023  

    Abstract: Panwad (Cassia tora L.), Sarshaf (Brassica nigra L.) and Kunjad (Sesamum indicum L.) have been used in the treatment of ringworm infection since ancient times and are documented in classical literature of Unani Medicine. These plant drugs give promising ... ...

    Abstract Panwad (Cassia tora L.), Sarshaf (Brassica nigra L.) and Kunjad (Sesamum indicum L.) have been used in the treatment of ringworm infection since ancient times and are documented in classical literature of Unani Medicine. These plant drugs give promising results when used topically in the form of paste (zimad). Hence, the development and evaluation of a cream containing extracts of Tukhm-e-Panwad (Cassia tora L.), Sarshaf (Brassica nigra L.), and Kunjad (Sesamum indicum L.) was carried out to get better efficacy of the drugs. A total of 16 batches (F1–F16) of cream were prepared by adding varying concentrations of hydro-alcoholic extract of the drugs (20%, 40% and 50%) in water removable bases, and three batches were selected as final batches (F4-20%, F6-40% and F16-50%). In vitro antidermatophytic activity was conducted to optimize MIC against dermatophytosis-causing fungi. Dermal irritation of the prepared cream was determined in New Zealand Albino Rabbits. In vivo testing of the different concentrations of the prepared cream (20%, 40%, and 50%) was also carried out using Wistar rats to assess the antidermatophytic activity. Final batches showed good results in all the tested parameters and significant in vitro and in vivo antifungal activity in a dose-dependent manner. No microbial growth was seen in the prepared formulation. The study revealed significant antidermatophytic activity of the prepared cream against dermatophytosis-causing fungi. Hence, it can be concluded that the prepared cream can be an alternative topical agent with safe and effective antifungal activity for treating dermatophytosis.
    Keywords Chrysophanol ; Dermatophytosis ; Dermal irritation ; Ringworm ; Water removable base ; Science (General) ; Q1-390 ; Social sciences (General) ; H1-99
    Subject code 630
    Language English
    Publishing date 2023-05-01T00:00:00Z
    Publisher Elsevier
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

    Full text online

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