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  1. Article ; Online: Targeting cathepsins

    Kartikay Prasad / Shahzaib Ahamad / Dinesh Gupta / Vijay Kumar

    Heliyon, Vol 7, Iss 10, Pp e08089- (2021)

    A potential link between COVID-19 and associated neurological manifestations

    2021  

    Abstract: Many studies have shown that the lysosomal cathepsins, especially cathepsins B/L (CTSB/L) are required for SARS-CoV-2 entry into host cells. Lysosomal proteases, cathepsins are indispensable for normal health and are involved in several brain disorders ... ...

    Abstract Many studies have shown that the lysosomal cathepsins, especially cathepsins B/L (CTSB/L) are required for SARS-CoV-2 entry into host cells. Lysosomal proteases, cathepsins are indispensable for normal health and are involved in several brain disorders occurring at different development age periods. On the other hand, it has been well known that COVID-19 infection is largely associated with several neurological disorders. Taken together these findings and given the high levels of expression of CTSB/L in the brain, we here proposed a reasonable hypothesis about the involvement of CTSB/L in the neurological manifestations linked to COVID-19. Pharmacological inhibitions of the CTSB/L could be a potential therapeutic target to block the virus entry as well as to mitigate the brain disorders. To this end, we utilized the network-based drug repurposing analyses to identify the possible drugs that can target CTSB/L. This study identifies the molecules like cyclosporine, phenytoin, and paclitaxel as potential drugs with binding ability to the CTSB/L. Further, we have performed molecular docking and all-atom molecular dynamics (MD) simulations to investigate the stability of CTSL-drug complexes. The results showed strong and stable binding of drugs with CTSL.
    Keywords COVID-19 ; SARS-CoV-2 ; Cathepsins ; Neurological manifestations ; Drug repurposing ; Cyclosporine ; Science (General) ; Q1-390 ; Social sciences (General) ; H1-99
    Subject code 616
    Language English
    Publishing date 2021-10-01T00:00:00Z
    Publisher Elsevier
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  2. Article ; Online: Synthesis, Characterization, Antiglycation Evaluation, Molecular Docking, and ADMET Studies of 4‑Thiazolidinone Derivatives

    Ashanul Haque / Mohd Wajid Ali Khan / Khalaf M. Alenezi / Raoudha Soury / Muhammad S. Khan / Shahzaib Ahamad / Md. Mushtaque / Dinesh Gupta

    ACS Omega, Vol 9, Iss 1, Pp 1810-

    2023  Volume 1820

    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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  3. Article ; Online: Atomic Resolution Homology Models and Molecular Dynamics Simulations of Plasmodium falciparum Tubulins

    Kanipakam Hema / Shahzaib Ahamad / Hemant Kumar Joon / Rajan Pandey / Dinesh Gupta

    ACS Omega, Vol 6, Iss 27, Pp 17510-

    2021  Volume 17522

    Keywords Chemistry ; QD1-999
    Language English
    Publishing date 2021-06-01T00:00:00Z
    Publisher American Chemical Society
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  4. Article: Macromolecular crowding induces molten globule state in the native myoglobin at physiological pH

    Nasreen, Khalida / Shahzaib Ahamad / Faizan Ahmad / Md. Imtaiyaz Hassan / Asimul Islam

    International journal of biological macromolecules. 2017,

    2017  

    Abstract: Here, we report the formation of molten globule state of the native myoglobin in crowded environment. We have used Soret absorption spectroscopy and far-UV circular dichroism to monitor changes in tertiary and secondary structures of myoglobin, ... ...

    Abstract Here, we report the formation of molten globule state of the native myoglobin in crowded environment. We have used Soret absorption spectroscopy and far-UV circular dichroism to monitor changes in tertiary and secondary structures of myoglobin, respectively. Our results reveal that in the presence of ficoll 70, the secondary structure of myoglobin remains unchanged while tertiary structure is lost significantly. 1-anilinonaphthalene-8-sulfonate binding experiments showed that myoglobin in the presence of various concentrations of ficoll 70, has newly exposed hydrophobic surfaces. Dynamic light scattering measurements show that there is almost 1.5 times increase in the hydrodynamic volume of myoglobin in the crowded environment. These structural characteristics of myoglobin in the presence of 300mg/ml ficoll 70 resemble those of molten globule state. Isothermal titration calorimetric (ITC) measurements show that ficoll 70 binds to myoglobin, whereas it shows no interaction with apo form of the protein. ITC results indicate that the reason behind this unique behavior of ficoll 70 towards myoglobin may be interaction of ficoll 70 with the heme group of myoglobin, which was further confirmed by the docking studies. We hypothesize that the soft interactions between heme and ficoll 70 leads to the formation of molten globule in myoglobin.
    Keywords calorimetry ; circular dichroism spectroscopy ; ficoll ; heme ; hydrodynamics ; hydrophobicity ; light scattering ; myoglobin ; pH ; titration
    Language English
    Size p. .
    Publishing place Elsevier B.V.
    Document type Article
    Note Pre-press version
    ZDB-ID 282732-3
    ISSN 1879-0003 ; 0141-8130
    ISSN (online) 1879-0003
    ISSN 0141-8130
    DOI 10.1016/j.ijbiomac.2017.08.014
    Database NAL-Catalogue (AGRICOLA)

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  5. Article: Implication of sulfonylurea derivatives as prospective inhibitors of human carbonic anhydrase II

    Idrees, Danish / Murtuza Hadianawala / Amarjyoti Das Mahapatra / Bhaskar Datta / Sonam Roy / Shahzaib Ahamad / Parvez Khan / Md. Imtaiyaz Hassan

    International journal of biological macromolecules. 2018 Aug., v. 115

    2018  

    Abstract: Selective carbonic anhydrase (CA) inhibitors have gained a lot of importance owing to the implication of specific isoforms of CA in certain diseases like glaucoma, leukemia, cystic fibrosis, and epilepsy. A novel class of sulfonylurea derivatives was ... ...

    Abstract Selective carbonic anhydrase (CA) inhibitors have gained a lot of importance owing to the implication of specific isoforms of CA in certain diseases like glaucoma, leukemia, cystic fibrosis, and epilepsy. A novel class of sulfonylurea derivatives was synthesized from corresponding sulfonyl chlorides and amines. Compounds with different pendant moieties in the sulfonylurea derivatives show significant interactions with human carbonic anhydrase II (CAII). In vitro evaluation of the sulfonylurea derivatives revealed that three compounds possess admirable inhibitory activity against CAII. Compounds containing methyl (G2), isopropyl (G4) and o-tosyl (G5) groups displayed IC50 (109-137 μm) for CAII. Fluorescence binding and cytotoxicity studies revealed that these compounds are showing good binding affinity (18-34 μM) to CAII and non- toxic to human cells. Further, molecular docking studies of G2, G4 and G5 with CAII showed that these compounds fit nicely in the active site of CAII. Molecular dynamics simulation studies of these compounds complexed with CAII showed that essential interactions were maintained up to 50 ns of simulation. These results indicate the promising nature of the sulfonylurea scaffold towards CAII inhibition and opens scope of hit to-lead optimization for discovery of effective drugs against CAII-associated disorders.
    Keywords active sites ; amines ; binding capacity ; carbonate dehydratase ; cystic fibrosis ; cytotoxicity ; drugs ; epilepsy ; fluorescence ; glaucoma ; humans ; in vitro studies ; inhibitory concentration 50 ; leukemia ; moieties ; molecular dynamics ; molecular models
    Language English
    Dates of publication 2018-08
    Size p. 961-969.
    Publishing place Elsevier B.V.
    Document type Article
    ZDB-ID 282732-3
    ISSN 1879-0003 ; 0141-8130
    ISSN (online) 1879-0003
    ISSN 0141-8130
    DOI 10.1016/j.ijbiomac.2018.04.131
    Database NAL-Catalogue (AGRICOLA)

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  6. Article: Implications of molecular diversity of chitin and its derivatives

    Khan, Faez Iqbal / Safikur Rahman / Aarfa Queen / Shahzaib Ahamad / Sher Ali / Jihoe Kim / Md. Imtaiyaz Hassan

    Applied microbiology and biotechnology. 2017 May, v. 101, no. 9

    2017  

    Abstract: Chitin is a long unbranched polysaccharide, made up of β-1,4-linked N-acetylglucosamine which forms crystalline fiber-like structure. It is present in the fungal cell walls, insect and crustacean cuticles, nematode eggshells, and protozoa cyst. We ... ...

    Abstract Chitin is a long unbranched polysaccharide, made up of β-1,4-linked N-acetylglucosamine which forms crystalline fiber-like structure. It is present in the fungal cell walls, insect and crustacean cuticles, nematode eggshells, and protozoa cyst. We provide a critical appraisal on the chemical modifications of chitin and its derivatives in the context of their improved efficacy in medical applications without any side effect. Recent advancement in nanobiotechnology has helped to synthesize several chitin derivatives having significant biological applications. Here, we discuss the molecular diversity of chitin and its applications in enzyme immobilization, wound healing, packaging material, controlled drug release, biomedical imaging, gene therapy, agriculture, biosensor, and cosmetics. Also, we highlighted chitin and its derivatives as an antioxidant, antimicrobial agent, anticoagulant material, food additive, and hypocholesterolemic agent. We envisage that chitin and chitosan-based nanomaterials with their potential applications would augment nanobiotechnology and biomedical industries.
    Keywords Crustacea ; N-acetylglucosamine ; Nematoda ; Protozoa ; adverse effects ; anti-infective agents ; anticoagulants ; antioxidants ; biosensors ; cell walls ; chitin ; cosmetics ; egg shell ; food additives ; fungi ; gene therapy ; image analysis ; immobilized enzymes ; industry ; insects ; nanomaterials ; packaging materials
    Language English
    Dates of publication 2017-05
    Size p. 3513-3536.
    Publishing place Springer Berlin Heidelberg
    Document type Article
    Note Review
    ZDB-ID 392453-1
    ISSN 1432-0614 ; 0171-1741 ; 0175-7598
    ISSN (online) 1432-0614
    ISSN 0171-1741 ; 0175-7598
    DOI 10.1007/s00253-017-8229-1
    Database NAL-Catalogue (AGRICOLA)

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    In stock of ZB MED Bonn / Germany

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  7. Article: Binding studies and biological evaluation of β-carotene as a potential inhibitor of human calcium/calmodulin-dependent protein kinase IV

    Naz, Huma / Abha Meena / Asimul Islam / Faizan Ahmad / Md. Imtaiyaz Hassan / Mohd. Tarique / Parvez Khan / Safikur Rahman / Shahzaib Ahamad / Suaib Luqman

    International journal of biological macromolecules. 2017 Mar., v. 96

    2017  

    Abstract: Human calcium/calmodulin-dependent protein kinase IV (CAMKIV), a member of Ser/Thr kinase family, is associated with cancer, cerebral hypoxia and neurodegenerative diseases. β-carotene is a colored organic compound, abundant in plants and fruits and is ... ...

    Abstract Human calcium/calmodulin-dependent protein kinase IV (CAMKIV), a member of Ser/Thr kinase family, is associated with cancer, cerebral hypoxia and neurodegenerative diseases. β-carotene is a colored organic compound, abundant in plants and fruits and is used in cancer prevention. Here, we report a strong binding affinity of β-carotene with CAMKIV using molecular docking, fluorescence binding and isothermal titration calorimetry methods. Furthermore, β-carotene also reduces the enzyme activity of CAMKIV moderately as observed during ATPase assay. To see the role of β-carotene on cell proliferation and apoptosis, cancerous cells (HeLa, HuH7and MCF-7) and normal (HEK-293-T) cell lines were used. Admirable anticancer activity of β-carotene was observed. We further performed propidium iodide and DAPI (4′,6-diamidino-2-phenylindole) assays to understand the mechanism of anticancer activity of β-carotene at molecular level. Our findings provide a newer insight into the use of β-carotene in cancer prevention and protection via inhibition of CAMKIV by regulating the signaling pathways.
    Keywords 4',6-diamidino-2-phenylindole ; adenosinetriphosphatase ; antineoplastic activity ; apoptosis ; beta-carotene ; binding capacity ; calcium-calmodulin-dependent protein kinase ; calorimetry ; cell proliferation ; enzyme activity ; fluorescence ; fruits ; humans ; hypoxia ; molecular models ; neoplasms ; neurodegenerative diseases ; propidium ; signal transduction ; titration
    Language English
    Dates of publication 2017-03
    Size p. 161-170.
    Publishing place Elsevier B.V.
    Document type Article
    ZDB-ID 282732-3
    ISSN 1879-0003 ; 0141-8130
    ISSN (online) 1879-0003
    ISSN 0141-8130
    DOI 10.1016/j.ijbiomac.2016.12.024
    Database NAL-Catalogue (AGRICOLA)

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    In stock of ZB MED Cologne/Königswinter

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