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  1. Article ; Online: Combined Experimental and Theoretical Insights: Spectroscopic and Molecular Investigation of Polyphenols from

    Riaz, Rabia / Parveen, Shagufta / Rashid, Maryam / Shafiq, Nusrat

    ACS omega

    2023  Volume 9, Issue 1, Page(s) 730–740

    Abstract: This review deals with computational study of polyphenolic compounds of medicinal importance and interest for drug development. Herein, four polyphenolic compounds comprising catechol ( ...

    Abstract This review deals with computational study of polyphenolic compounds of medicinal importance and interest for drug development. Herein, four polyphenolic compounds comprising catechol (
    Language English
    Publishing date 2023-12-29
    Publishing country United States
    Document type Journal Article
    ISSN 2470-1343
    ISSN (online) 2470-1343
    DOI 10.1021/acsomega.3c06544
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  2. Article ; Online: Exploring the potential of FDA approved anti-diabetic drugs for repurposing against COVID-19: a core combination of multiple computational strategies and integrated artificial intelligence.

    Shafiq, Nusrat / Jannat, Aqsa / Munir, Huma / Rashid, Maryam / Parveen, Shagufta

    Journal of biomolecular structure & dynamics

    2023  , Page(s) 1–21

    Abstract: The latest variant of coronavirus is omicron. The World Health Organization (WHO) designated variation 'B.1.1.529' named omicron as a variant of concern (VOC) on 26 November 2021. By September 2020, it will have infected over 16 million patients and ... ...

    Abstract The latest variant of coronavirus is omicron. The World Health Organization (WHO) designated variation 'B.1.1.529' named omicron as a variant of concern (VOC) on 26 November 2021. By September 2020, it will have infected over 16 million patients and killed over 600,000 people over the world. This very infectious viral illness still poses a danger to world health; it has also become the greatest problem the world is facing and become the main area of research. The development of vaccines is insufficient to stop their spread and serious effects. Despite several reputable pharmaceutical firms claiming to have developed a cure for COVID-19. For that purpose, the field-based 3D-QSAR model has been used to analyze a series of anti-diabetic drugs to repurpose them against COVID-19. The LOO verified partial least square (PLS) model generates satisfactory
    Language English
    Publishing date 2023-07-16
    Publishing country England
    Document type Journal Article
    ZDB-ID 49157-3
    ISSN 1538-0254 ; 0739-1102
    ISSN (online) 1538-0254
    ISSN 0739-1102
    DOI 10.1080/07391102.2023.2234993
    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:
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    Jg. 1995 - 2021: Lesesall (1.OG)
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  3. Article ; Online: Green Synthesis and Evaluation of Lepidium didymum-mediated Silver Nanoparticles for in vitro Antibacterial Activity and Wound Healing in the Animal Model.

    Deeba, Farah / Parveen, Sobia / Rashid, Zermina / Aleem, Ambreen / Raza, Hina

    Journal of oleo science

    2023  Volume 72, Issue 4, Page(s) 429–439

    Abstract: Wounds serve as an appropriate medium for the growth of pathogenic bacteria, and bacterial resistance to already available antibiotics demands new and safe approaches in the field of medicine. Silver nanoparticles (AgNPs) exhibited a wide range of ... ...

    Abstract Wounds serve as an appropriate medium for the growth of pathogenic bacteria, and bacterial resistance to already available antibiotics demands new and safe approaches in the field of medicine. Silver nanoparticles (AgNPs) exhibited a wide range of applications in biomedicine and emerged as promising nano-antibiotics. The biological preparation of AgNPs by utilizing aqueous plant extract has become an encouraging alternative to traditional chemical methodologies, owing to a viable eco-friendly approach. In the present study, Lepidium didymum leaves extract was used for the biosynthesis of AgNPs-LD. The nanoparticles were characterized through UV-Vis spectroscopy, Fourier transforms infrared spectrometry (FTIR), Scanning electron microscopy (SEM), and X-ray diffraction (XRD). The antibacterial activity of AgNPs-LD was evaluated against Staphylococcus aureus, Escherichia coli, Klebsiella pneumonia, and Pseudomonas aeruginosa. Further, AgNPs-LD nanoparticles were incorporated into topical gels to evaluate their effectiveness for wound healing in the rat model. UV-visible spectra showed a surface resonance peak around 400 nm correlated with the synthesis of AgNPs; FTIR spectra verified the participation of phytochemicals present in L. didymum leaves extract in AgNPs-LD synthesis; and SEM revealed dispersed spherical nanoparticles as well as aggregated clusters. XRD analysis confirmed the crystalline nature, face-centered cubic lattice, and average crystallite size of 21.42 nm. The AgNPs-LD showed promising antibacterial activity against tested strains with a maximum zone of inhibition against P. aeruginosa and showed accelerated wound healing capacity comparable to control and standard treatments over the time course of wound healing. The current study concluded that biosynthesized AgNPs-LD nanoparticles are effective as antibacterial agents and are promising novel wound healing products for clinical applications.
    MeSH term(s) Rats ; Animals ; Silver/chemistry ; Metal Nanoparticles/chemistry ; Anti-Bacterial Agents/pharmacology ; Anti-Bacterial Agents/chemistry ; Plant Extracts/pharmacology ; Plant Extracts/chemistry ; Spectroscopy, Fourier Transform Infrared ; X-Ray Diffraction ; Wound Healing ; Escherichia coli ; Models, Animal ; Microbial Sensitivity Tests
    Chemical Substances Silver (3M4G523W1G) ; Anti-Bacterial Agents ; Plant Extracts
    Language English
    Publishing date 2023-03-10
    Publishing country Japan
    Document type Journal Article
    ZDB-ID 2218264-0
    ISSN 1347-3352 ; 1345-8957
    ISSN (online) 1347-3352
    ISSN 1345-8957
    DOI 10.5650/jos.ess22380
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  4. Article ; Online: Combined Experimental and Theoretical Insights

    Rabia Riaz / Shagufta Parveen / Maryam Rashid / Nusrat Shafiq

    ACS Omega, Vol 9, Iss 1, Pp 730-

    Spectroscopic and Molecular Investigation of Polyphenols from Fagonia indica via DFT, UV–vis, and FT-IR Approaches

    2023  Volume 740

    Keywords Chemistry ; QD1-999
    Language English
    Publishing date 2023-12-01T00:00:00Z
    Publisher American Chemical Society
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  5. Article ; Online: A virtual insight into mushroom secondary metabolites: 3D-QSAR, docking, pharmacophore-based analysis and molecular modeling to analyze their anti-breast cancer potential.

    Shafiq, Nusrat / Shakoor, Bushra / Yaqoob, Nazia / Parveen, Shagufta / Brogi, Simone / Mohammad Salamatullah, Ahmad / Rashid, Maryam / Bourhia, Mohammed

    Journal of biomolecular structure & dynamics

    2024  , Page(s) 1–22

    Abstract: Breast cancer is a major issue of investigation in drug discovery due to its rising frequency and global dominance. Plants are significant natural sources for the development of novel medications and therapies. Medicinal mushrooms have many biological ... ...

    Abstract Breast cancer is a major issue of investigation in drug discovery due to its rising frequency and global dominance. Plants are significant natural sources for the development of novel medications and therapies. Medicinal mushrooms have many biological response modifiers and are used for the treatment of many physical illnesses. In this research, a database of 89 macro-molecules with anti-breast cancer activity, which were previously isolated from the mushrooms in literature, has been selected for the three-dimensional quantitative structure-activity relationships (3D-QSAR) studies. The 3D-QSAR model was necessarily used in Pharmacopoeia virtual evaluation of the database to develop novel MCF-7 inhibitors. With the known potential targets of breast cancer, the docking studies were achieved. Using molecular dynamics simulations, the targets' stability with the best-chosen natural product molecule was found. Furthermore, the absorption, distribution, metabolism, excretion, and toxicity of three compounds, resulting after the docking study, were predicted. The compound
    Language English
    Publishing date 2024-02-01
    Publishing country England
    Document type Journal Article
    ZDB-ID 49157-3
    ISSN 1538-0254 ; 0739-1102
    ISSN (online) 1538-0254
    ISSN 0739-1102
    DOI 10.1080/07391102.2024.2304137
    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 ; Online: A DEAD box helicase Psp68 positively regulates salt stress responses in marker-free transgenic rice plants.

    Banu, Mst Sufara Akhter / Huda, Kazi Md Kamrul / Harun-Ur-Rashid, Md / Parveen, Shahanaz / Tuteja, Narendra

    Transgenic research

    2023  Volume 32, Issue 4, Page(s) 293–304

    Abstract: Helicases are the motor proteins not only involved in transcriptional and post-transcription process but also provide abiotic stress tolerance in many crops. The p68, belong to the SF2 (DEAD-box helicase) family proteins and overexpression of Psp68 ... ...

    Abstract Helicases are the motor proteins not only involved in transcriptional and post-transcription process but also provide abiotic stress tolerance in many crops. The p68, belong to the SF2 (DEAD-box helicase) family proteins and overexpression of Psp68 providing enhanced tolerance to transgenic rice plants. In this study, salinity tolerant marker-free transgenic rice has been developed by overexpressing Psp68 gene and phenotypically characterized. The Psp68 overexpressing marker-free transgenic rice plants were initially screened in the rooting medium containing salt stress and 20% polyethylene glycol (PEG). Stable integration and overexpression of Psp68 in marker-free transgenic lines were confirmed by molecular analyses including PCR, southern, western blot, and qRT-PCR analyses. The marker-free transgenic lines showed enhanced tolerance to salinity stress as displayed by early seed germination, higher chlorophyll content, reduced necrosis, more survival rate, improved seedling growth and more grain yield per plant. Furthermore, Psp68 overexpressing marker-free transgenics also accumulated less Na
    MeSH term(s) Oryza/genetics ; Plants, Genetically Modified/genetics ; Plants, Genetically Modified/metabolism ; Crops, Agricultural/genetics ; Hydrogen Peroxide ; Stress, Physiological/genetics ; DNA Helicases/genetics ; Salt Tolerance/genetics ; DEAD-box RNA Helicases/genetics ; Plant Proteins/genetics ; Plant Proteins/metabolism ; Gene Expression Regulation, Plant ; Salinity
    Chemical Substances Hydrogen Peroxide (BBX060AN9V) ; DNA Helicases (EC 3.6.4.-) ; DEAD-box RNA Helicases (EC 3.6.4.13) ; Plant Proteins
    Language English
    Publishing date 2023-05-29
    Publishing country Netherlands
    Document type Journal Article ; Research Support, Non-U.S. Gov't
    ZDB-ID 31620-9
    ISSN 1573-9368 ; 0962-8819
    ISSN (online) 1573-9368
    ISSN 0962-8819
    DOI 10.1007/s11248-023-00353-x
    Database MEDical Literature Analysis and Retrieval System OnLINE

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    In stock of ZB MED Cologne/Königswinter

    Zs.A 3600: Show issues Location:
    Je nach Verfügbarkeit (siehe Angabe bei Bestand)
    bis Jg. 1994: Bestellungen von Artikeln über das Online-Bestellformular
    Jg. 1995 - 2021: Lesesall (2.OG)
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  7. Article ; Online: Exploring Type II Diabetes Inhibitors from Genus Daphne Plant-species: An Integrated Computational Study.

    Nazir, Hafiza Ayesha / Shafiq, Nusrat / Brogi, Simone / Nazli, Zill-I-Huma / Khan, Jallat / Rashid, Maryam / Parveen, Shagufta

    Combinatorial chemistry & high throughput screening

    2024  

    Abstract: Background: Plant species of the genus Daphne clasps a historical background with a potential source of bioactive phytochemicals such as flavonoids and daphnodorins. These compounds manifest a significant chemotaxonomic value in drug discovery. Their ... ...

    Abstract Background: Plant species of the genus Daphne clasps a historical background with a potential source of bioactive phytochemicals such as flavonoids and daphnodorins. These compounds manifest a significant chemotaxonomic value in drug discovery. Their flair comprehensive pharmacological, phytochemical, biological, catalytic, and clinical utilities make them exclusively unique. This study was conducted to investigate the optimization and structure-based virtual screening of these peculiar analogs. The majority of the active constituents of medicines are obtained from natural products. Previously, before the invention of virtual screening methods or techniques, almost 80% of drugs were obtained from natural resources. Comparing reported data to drug discovery from 1981 to 2007 signifies that half of the FDA-approved drugs are obtained from natural resources. It has been reported that structures of natural products that have particularities of structural diversity, biochemical specification, and molecular properties make them suitable products for drug discovery. These products basically have unique chiral centers which increase their structural complexity than the synthesized drugs.
    Method: This work aimed to probe the use of daphnodorins analogs for the first time as antidiabetic inhibitors based on significant features and to determine the potential of daphnodorin analogs as antidiabetic inhibitors through computational analysis and structure-based virtual screening. A dataset of 38 compounds was selected from different databases, including PubChem and ZINC, for computational analysis, and optimized compounds were docked against various co-crystallized structures of inhibitors, antagonists, and receptors which were downloaded from PDB by using AutoDock Vina (by employing Broyden-Fletcher-Goldfarb-Shanno method), Discovery studio visualizer 2020, PYMOL (Schrodinger). Docking results were further validated by Molecular dynamic simulation and MM-GBSA calculation. Quantitative structure-activity relationship (QSAR) was reported by using Gaussian 09W by intimating Density Functional Theory (DFT). Using this combination of multi-approach computational strategy, 14 compounds were selected as potential exclusive lead compounds, which were analyzed through ADMET studies to pin down their druglike properties and toxicity.
    Result: At significant phases of drug design approaches regular use of molecular docking has helped to promote the separation of important representatives from 38 pharmaceutically active compounds by setting a threshold docking score of -9.0 kcal/mol which was used for their exposition. Subsequently, by employing a threshold it was recognized that 14 compounds proclaimed this threshold for antidiabetic activity. Further, molecular dynamic simulation, MM-GBSA, ADMET, and DFT results screened out daphnegiralin B4 (36) as a potential lead compound for developing antidiabetic agents.
    Conclusion: Our analysis took us to the conclusion that daphnegiralin B4 (36) among all ligands comes out to be a lead compound having drug-like properties among 38 ligands being non-carcinogenic and non-cytotoxic which would benefit the medical community by providing significant drugs against diabetes. Pragmatic laboratory investigations identified a new precursor to open new doors for new drug discovery.
    Language English
    Publishing date 2024-04-03
    Publishing country United Arab Emirates
    Document type Journal Article
    ZDB-ID 2064785-2
    ISSN 1875-5402 ; 1386-2073
    ISSN (online) 1875-5402
    ISSN 1386-2073
    DOI 10.2174/0113862073262227231005074024
    Database MEDical Literature Analysis and Retrieval System OnLINE

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    Zs.A 5577: Show issues Location:
    Je nach Verfügbarkeit (siehe Angabe bei Bestand)
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    Jg. 1995 - 2021: Lesesall (2.OG)
    ab Jg. 2022: Lesesaal (EG)

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  8. Article: The combination of multi-approach studies to explore the potential therapeutic mechanisms of imidazole derivatives as an MCF-7 inhibitor in therapeutic strategies.

    Rashid, Maryam / Maqbool, Ayesha / Shafiq, Nusrat / Bin Jardan, Yousef A / Parveen, Shagufta / Bourhia, Mohammed / Nafidi, Hiba-Allah / Khan, Rashid Ahmed

    Frontiers in chemistry

    2023  Volume 11, Page(s) 1197665

    Abstract: Breast cancer covers a large area of research because of its prevalence and high frequency all over the world. This study is based on drug discovery against breast cancer from a series of imidazole derivatives. A 3D-QSAR and activity atlas model was ... ...

    Abstract Breast cancer covers a large area of research because of its prevalence and high frequency all over the world. This study is based on drug discovery against breast cancer from a series of imidazole derivatives. A 3D-QSAR and activity atlas model was developed by exploring the dataset computationally, using the machine learning process of Flare. The dataset of compounds was divided into active and inactive compounds according to their biological and structural similarity with the reference drug. The obtained PLS regression model provided an acceptable
    Language English
    Publishing date 2023-06-27
    Publishing country Switzerland
    Document type Journal Article
    ZDB-ID 2711776-5
    ISSN 2296-2646
    ISSN 2296-2646
    DOI 10.3389/fchem.2023.1197665
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  9. Article: Developmental landscape of computational techniques to explore the potential phytochemicals from

    Parveen, Shagufta / Batool, Aneeqa / Shafiq, Nusrat / Rashid, Maryam / Sultan, Ayesha / Wondmie, Gezahign Fentahun / Bin Jardan, Yousef A / Brogi, Simone / Bourhia, Mohammed

    Frontiers in molecular biosciences

    2023  Volume 10, Page(s) 1252178

    Abstract: Alzheimer's disease (AD) is more commonly found in women than in men as the risk increases with age. Phytochemicals are ... ...

    Abstract Alzheimer's disease (AD) is more commonly found in women than in men as the risk increases with age. Phytochemicals are screened
    Language English
    Publishing date 2023-10-11
    Publishing country Switzerland
    Document type Journal Article
    ZDB-ID 2814330-9
    ISSN 2296-889X
    ISSN 2296-889X
    DOI 10.3389/fmolb.2023.1252178
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  10. Article ; Online: Characterization of stenocephol from

    Shafiq, Nusrat / Arshad, Uzma / Brogi, Simone / Rashid, Maryam / Rafiq, Naila / Parveen, Shagufta

    Natural product research

    2022  Volume 37, Issue 11, Page(s) 1822–1828

    Abstract: Plant-derived compounds represent an important source for developing innovative drugs. One of the widely distributed plants, especially in Afghanistan and Pakistan, ...

    Abstract Plant-derived compounds represent an important source for developing innovative drugs. One of the widely distributed plants, especially in Afghanistan and Pakistan,
    MeSH term(s) Humans ; Hep G2 Cells ; Phenols ; Plant Extracts/pharmacology ; Plant Extracts/chemistry ; Artemisia ; Diabetes Mellitus ; Glycogen Phosphorylase
    Chemical Substances stenocephol ; Phenols ; Plant Extracts ; Glycogen Phosphorylase (EC 2.4.1.-)
    Language English
    Publishing date 2022-08-25
    Publishing country England
    Document type Journal Article
    ZDB-ID 2185747-7
    ISSN 1478-6427 ; 1478-6419
    ISSN (online) 1478-6427
    ISSN 1478-6419
    DOI 10.1080/14786419.2022.2117177
    Database MEDical Literature Analysis and Retrieval System OnLINE

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