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  1. Article ; Online: Virtual screening by targeting proteolytic sites of furin and TMPRSS2 to propose potential compounds obstructing the entry of SARS-CoV-2 virus into human host cells

    Seshu Vardhan / Suban K. Sahoo

    Journal of Traditional and Complementary Medicine, Vol 12, Iss 1, Pp 6-

    2022  Volume 15

    Abstract: Background and aim: The year 2020 begins with the outbreak of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) that cause the disease COVID-19, and continue till today. As of March 23, 2021, the outbreak has infected 124,313,054 worldwide ... ...

    Abstract Background and aim: The year 2020 begins with the outbreak of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) that cause the disease COVID-19, and continue till today. As of March 23, 2021, the outbreak has infected 124,313,054 worldwide with a total death of 2,735,707. The use of traditional medicines as an adjuvant therapy with western drugs can lower the fatality rate due to the COVID-19. Therefore, in silico molecular docking study was performed to search potential phytochemicals and drugs that can block the entry of SARS-CoV-2 into host cells by inhibiting the proteolytic cleavage activity of furin and TMPRSS2. Experimental procedure: The protein-protein docking of the host proteases furin and TMPRSS2 was carried out with the virus spike (S) protein to examine the conformational details and residues involved in the complex formation. Subsequently, a library of 163 ligands containing phytochemicals and drugs was virtually screened to propose potential hits that can inhibit the proteolytic cleavage activity of furin and TMPRSS2. Results and conclusion: The phytochemicals like limonin, gedunin, eribulin, pedunculagin, limonin glycoside and betunilic acid bind at the active site of both furin and TMPRSS2. Limonin and gedunin found mainly in the citrus fruits and neem showed the highest binding energy at the active site of furin and TMPRSS2, respectively. The polyphenols found in green tea can also be useful in suppressing the furin activity. Among the drugs, the drug nafamostat may be more beneficial than the camostat in suppressing the activity of TMPRSS2.
    Keywords COVID-19 ; SARS-CoV-2 ; Protein-protein docking ; Molecular docking ; Phytochemicals ; Drugs ; Medicine ; R
    Subject code 572
    Language English
    Publishing date 2022-01-01T00:00:00Z
    Publisher Elsevier
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  2. Article ; Online: Exploring the therapeutic nature of limonoids and triterpenoids against SARS-CoV-2 by targeting nsp13, nsp14, and nsp15 through molecular docking and dynamics simulations

    Seshu Vardhan / Suban K. Sahoo

    Journal of Traditional and Complementary Medicine, Vol 12, Iss 1, Pp 44-

    2022  Volume 54

    Abstract: Background and aim: The ongoing global pandemic due to SARS-CoV-2 caused a medical emergency. Since December 2019, the COVID-19 disease is spread across the globe through physical contact and respiratory droplets. Coronavirus caused a severe effect on ... ...

    Abstract Background and aim: The ongoing global pandemic due to SARS-CoV-2 caused a medical emergency. Since December 2019, the COVID-19 disease is spread across the globe through physical contact and respiratory droplets. Coronavirus caused a severe effect on the human immune system where some of the non-structural proteins (nsp) are involved in virus-mediated immune response and pathogenesis. To suppress the viral RNA replication mechanism and immune-mediated responses, we aimed to identify limonoids and triterpenoids as antagonists by targeting helicases (nsp13), exonuclease (nsp14), and endoribonuclease (nsp15) of SARS-CoV-2 as therapeutic proteins. Experimental procedure: In silico molecular docking and drug-likeness of a library of 369 phytochemicals from limonoids and triterpenoids were performed to screen the potential hits that binds effectively at the active site of the proteins target. In addition, the molecular dynamics simulations of the proteins and their complexes with the potential hits were performed for 100 ns by using GROMACS. Results and conclusion: The potential compounds 26-deoxyactein and 25-O-anhydrocimigenol 3-O-beta-d-xylopyranoside posing strong interactions with a minimum binding energy of −10.1 and −9.5 kcal/mol, respectively and sustained close contact with nsp13 for 100 ns. The nsp14 replication fork activity was hindered by the tomentosolic acid, timosaponin A-I, and shizukaol A with the binding affinity score of −9.2, −9.2, and −9.0 kcal/mol, respectively. The nsp15 endoribonuclease catalytic residues were inhibited potentially by limonin, 25-O-anhydrocimigenol 3-O-alpha-l-arabinopyranoside, and asperagenin posing strong binding affinity scores of −9.0, −8.8, and −8.7 kcal/mol, respectively. Computationally predicted potential phytochemicals for SARS-CoV-2 are known to possess various medicinal properties.
    Keywords COVID-19 ; Limonoids ; Triterpenoids ; Molecular docking ; Dynamics simulation ; Medicine ; R
    Subject code 540
    Language English
    Publishing date 2022-01-01T00:00:00Z
    Publisher Elsevier
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  3. Article ; Online: Recent Advances on Iron(III) Selective Fluorescent Probes with Possible Applications in Bioimaging

    Suban K. Sahoo / Guido Crisponi

    Molecules, Vol 24, Iss 18, p

    2019  Volume 3267

    Abstract: Iron(III) is well-known to play a vital role in a variety of metabolic processes in almost all living systems, including the human body. However, the excess or deficiency of Fe 3+ from the normal permissible limit can cause serious health problems. ... ...

    Abstract Iron(III) is well-known to play a vital role in a variety of metabolic processes in almost all living systems, including the human body. However, the excess or deficiency of Fe 3+ from the normal permissible limit can cause serious health problems. Therefore, novel analytical methods are developed for the simple, direct, and cost-effective monitoring of Fe 3+ concentration in various environmental and biological samples. Because of the high selectivity and sensitivity, fast response time, and simplicity, the fluorescent-based molecular probes have been developed extensively in the past few decades to detect Fe 3+ . This review was narrated to summarize the Fe 3+ -selective fluorescent probes that show fluorescence enhancement (turn-on) and ratiometric response. The Fe 3+ sensing ability, mechanisms along with the analytical novelties of recently reported 77 fluorescent probes are discussed.
    Keywords Fluorescent sensors ; Turn-on sensors ; Ratiometric sensor ; iron(III) ; Bioimaging ; Organic chemistry ; QD241-441
    Subject code 333
    Language English
    Publishing date 2019-09-01T00:00:00Z
    Publisher MDPI AG
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  4. Article ; Online: Mercury Toxicity and Detection Using Chromo-Fluorogenic Chemosensors

    Vinita Bhardwaj / Valeria M. Nurchi / Suban K. Sahoo

    Pharmaceuticals, Vol 14, Iss 2, p

    2021  Volume 123

    Abstract: Mercury (Hg), this non-essential heavy metal released from both industrial and natural sources entered into living bodies, and cause grievous detrimental effects to the human health and ecosystem. The monitoring of Hg 2+ excessive accumulation can be ... ...

    Abstract Mercury (Hg), this non-essential heavy metal released from both industrial and natural sources entered into living bodies, and cause grievous detrimental effects to the human health and ecosystem. The monitoring of Hg 2+ excessive accumulation can be beneficial to fight against the risk associated with mercury toxicity to living systems. Therefore, there is an emergent need of novel and facile analytical approaches for the monitoring of mercury levels in various environmental, industrial, and biological samples. The chromo-fluorogenic chemosensors possess the attractive analytical parameters of low-cost, enhanced detection ability with high sensitivity, simplicity, rapid on-site monitoring ability, etc. This review was narrated to summarize the mercuric ion selective chromo-fluorogenic chemosensors reported in the year 2020. The design of sensors, mechanisms, fluorophores used, analytical performance, etc. are summarized and discussed.
    Keywords fluorescent sensors ; colorimetric sensors ; mercuric ions ; mercury toxicity ; Medicine ; R ; Pharmacy and materia medica ; RS1-441
    Language English
    Publishing date 2021-02-01T00:00:00Z
    Publisher MDPI AG
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  5. Article: Unraveling the solubilization and cytotoxicity study of poorly water-soluble anti-inflammatory drug in aqueous Gemini surfactants solution with physicochemical characterization and simulation study

    Kanoje, Bharatkumar / Dhruvi Patel / Vinod Kumar / Suban K. Sahoo / Jigisha Parikh / Ketan Kuperkar

    Colloids and surfaces. 2019 July 01, v. 179

    2019  

    Abstract: This work investigates the use of quaternary ammonium based Gemini surfactants (GS) to examine the solubilization and stabilization of a poorly water soluble anti-inflammatory drug Diclofenac (Df). Here we demonstrate the effect of pH on the suspension ... ...

    Abstract This work investigates the use of quaternary ammonium based Gemini surfactants (GS) to examine the solubilization and stabilization of a poorly water soluble anti-inflammatory drug Diclofenac (Df). Here we demonstrate the effect of pH on the suspension profile of Df release where it exhibits maximum solubility and absorbance at pH = 10. Interaction process of such cationic GS with Df have been systematically characterized using tensiometry and UV–vis spectroscopy techniques from pre-micellar to post-micellar regions. The spectral results revealed that all the individual GS bind on Df electrostatically resulting in GS + Df complexation. For all the three GS examined, the critical micelle concentration (CMC) was found to decrease in presence of Df following the order: 12-2-12 > 12-2-16 > 16-2-16 which inferred that 12-2-12 can effectively suppress Df degradation at very low concentration. In comparison to 12-2-12, 12-2-16 and 16-2-16 exhibited weaker interaction with Df which limits the stability/solubility of Df in their respective micelles. The aggregation behavior of Df with various GS was investigated by dynamic light scattering (DLS) method. The structural orientation of GS and Df was elucidated by molecular simulation study using Gauss View 5.0.9. The influence of the 12-2-12 in presence of Df on the cervical cell morphology has been undertaken to understand the cytotoxic effect using MTT assay.
    Keywords absorbance ; anti-inflammatory agents ; cell biology ; colloids ; cytotoxicity ; diclofenac ; light scattering ; micelles ; molecular dynamics ; pH ; quaternary ammonium compounds ; solubilization ; surfactants ; toxicity testing ; ultraviolet-visible spectroscopy ; water solubility
    Language English
    Dates of publication 2019-0701
    Size p. 437-444.
    Publishing place Elsevier B.V.
    Document type Article
    ZDB-ID 1500523-9
    ISSN 1873-4367 ; 0927-7765
    ISSN (online) 1873-4367
    ISSN 0927-7765
    DOI 10.1016/j.colsurfb.2019.03.059
    Database NAL-Catalogue (AGRICOLA)

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  6. Article: A novel C3v-symmetric molecular clip with tris(diamide) recognition sites on trindane platform for H2PO4− recognition

    Kim, Gi-Dong / Shilpa Bothra / Suban K. Sahoo / Heung-Jin Choi

    Tetrahedron letters. 2018 Apr. 25, v. 59, no. 17

    2018  

    Abstract: To avoid the deprotonation events occurred in the receptor upon recognition of basic anions, a novel C3v-symmetric anion receptor 2 with two amide groups appended in each arm was designed and synthesized by using the trindane tricarboxylic acid as ... ...

    Abstract To avoid the deprotonation events occurred in the receptor upon recognition of basic anions, a novel C3v-symmetric anion receptor 2 with two amide groups appended in each arm was designed and synthesized by using the trindane tricarboxylic acid as tripodal molecular framework. The anion recognition ability by 2 was examined by 1H NMR titration study in DMSO-d6, which revealed that the addition of H2PO4− guests caused substantial downfield shifts of the amide-NH protons peaks due to the formation of a host-guest complex in 1:1 binding stoichiometry with the estimated binding constant (Ka) of 244 M−1. No noticeable binding of 2 was observed with other tested anions such as F−, Cl−, Br−, I−, NO3− and HSO4− under similar conditions.
    Keywords anions ; bromides ; chemical reactions ; chemical structure ; chlorides ; fluorides ; iodides ; nitrates ; nuclear magnetic resonance spectroscopy ; organic compounds ; protons ; stoichiometry ; sulfates ; titration
    Language English
    Dates of publication 2018-0425
    Size p. 1679-1682.
    Publishing place Elsevier Ltd
    Document type Article
    ZDB-ID 204287-3
    ISSN 1873-3581 ; 0040-4039
    ISSN (online) 1873-3581
    ISSN 0040-4039
    DOI 10.1016/j.tetlet.2018.03.055
    Database NAL-Catalogue (AGRICOLA)

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  7. Article: Pyridoxamine driven selective turn-off detection of picric acid using glutathione stabilized fluorescent copper nanoclusters and its applications with chemically modified cellulose strips

    Patel, Ravi / Guido Crisponi / Rajender Kumar / Shilpa Bothra / Suban K Sahoo

    Biosensors & bioelectronics. 2017,

    2017  

    Abstract: The present work reports the interaction of various vitamin B6 cofactors with the red emitting glutathione stabilized copper nanoclusters (GSH-CuNCs). Addition of pyridoxamine (PM) resulted a new turn-on band at 410nm due to the possible adsorption over ... ...

    Abstract The present work reports the interaction of various vitamin B6 cofactors with the red emitting glutathione stabilized copper nanoclusters (GSH-CuNCs). Addition of pyridoxamine (PM) resulted a new turn-on band at 410nm due to the possible adsorption over the surface of GSH-CuNCs. The nano-assembly PM-GSH-CuNCs was applied for the selective detection of nitro-aromatic compounds. Upon addition of picric acid (PA), the fluorescence of PM-GSH-CuNCs was selectively quenched at 410nm and ~625nm among the other tested nitro-aromatic compounds. With a linearity range from 9.9μM to 43μM, the concentration of PA can be detected down to 2.74μM. The high selectivity exhibited by the nano-assembly allows to detect PA in real samples like tap water, river water and matchstick. Advantageously, the nano-assembly PM-GSH-CuNCs was chemically adsorbed over the cellulosic strips and applied for the naked-eye detection of PA down to 1μM.
    Keywords adsorption ; biosensors ; cellulose ; copper ; fluorescence ; glutathione ; nanoparticles ; nitroaromatic compounds ; pyridoxamine ; pyridoxine ; river water ; tap water
    Language English
    Size p. .
    Publishing place Elsevier B.V.
    Document type Article
    Note Pre-press version
    ZDB-ID 1011023-9
    ISSN 1873-4235 ; 0956-5663
    ISSN (online) 1873-4235
    ISSN 0956-5663
    DOI 10.1016/j.bios.2017.11.031
    Database NAL-Catalogue (AGRICOLA)

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  8. Article: Chemically modified cellulose strips with pyridoxal conjugated red fluorescent gold nanoclusters for nanomolar detection of mercuric ions

    Bothra, Shilpa / Rajender Kumar / S.K. Ashok Kumar / Suban K. Sahoo / Yachana Upadhyay

    Biosensors & bioelectronics. 2017 Apr. 15, v. 90

    2017  

    Abstract: One-pot approach was adopted for the synthesis of highly luminescent near-infrared (NIR)-emitting gold nanoclusters (AuNCs) using bovine serum albumin (BSA) as a protecting agent. The vitamin B6 cofactor pyridoxal was conjugated with the luminescent BSA- ... ...

    Abstract One-pot approach was adopted for the synthesis of highly luminescent near-infrared (NIR)-emitting gold nanoclusters (AuNCs) using bovine serum albumin (BSA) as a protecting agent. The vitamin B6 cofactor pyridoxal was conjugated with the luminescent BSA-AuNCs through the free amines of BSA and then employed for the nanomolar detection of Hg2+ in aqueous medium via selective fluorescence quenching of AuNCs. This nano-assembly was successfully applied for the real sample analysis of Hg2+ in fish, tap water and river water. The study also presents chemically-modified cellulosic paper strips with the pyridoxal conjugated BSA-AuNCs for detecting Hg2+ ion up to 1nM.
    Keywords amines ; biosensors ; bovine serum albumin ; cellulose ; fish ; fluorescence ; gold ; ions ; mercury ; nanoparticles ; paper ; pyridoxal ; pyridoxine ; river water ; tap water
    Language English
    Dates of publication 2017-0415
    Size p. 329-335.
    Publishing place Elsevier B.V.
    Document type Article
    ZDB-ID 1011023-9
    ISSN 1873-4235 ; 0956-5663
    ISSN (online) 1873-4235
    ISSN 0956-5663
    DOI 10.1016/j.bios.2016.11.066
    Database NAL-Catalogue (AGRICOLA)

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  9. Article: A biomimetic approach to conjugate vitamin B6 cofactor with the lysozyme cocooned fluorescent AuNCs and its application in turn-on sensing of zinc(II) in environmental and biological samples

    Bothra, Shilpa / Lavanya Thilak Babu / Priyankar Paira / SK Ashok Kumar / Rajender Kumar / Suban K Sahoo

    Analytical and bioanalytical chemistry. 2018 Jan., v. 410, no. 1

    2018  

    Abstract: This communication focusses on the synthesis of red fluorescent lysozyme cocooned gold nanoclusters (Lyso-AuNCs) that have been successfully applied for the selective and specific recognition of the vitamin B₆ cofactor pyridoxal-5′-phosphate (PLP). The ... ...

    Abstract This communication focusses on the synthesis of red fluorescent lysozyme cocooned gold nanoclusters (Lyso-AuNCs) that have been successfully applied for the selective and specific recognition of the vitamin B₆ cofactor pyridoxal-5′-phosphate (PLP). The red fluorescence of Lyso-AuNCs showed remarkable color change to yellow upon conjugation with PLP due to the formation of a Schiff base between the free –NH₂ present in the lysozyme and the –CHO group of PLP. The developed PLP conjugated Lyso-AuNCs (PLP_Lyso-AuNCs) was applied for the selective turn-on recognition of Zn²⁺ ions in aqueous medium. The yellow fluorescence of PLP_Lyso-AuNCs exhibited significant enhancement at 475 nm in the presence of Zn²⁺ producing bluish-green fluorescence attributed to the complexation-induced aggregation of nanoclusters. The nanoprobe exhibits nanomolar limit of detection for Zn²⁺ ions (39.2 nM) and the practicality of the nanoprobe was validated in various environmental water samples and biological plasma, urine, and beetroot extract, with fairly good recovery percent. Also, the system was successfully implemented for the intracellular detection and monitoring of Zn²⁺ in live HeLa cells. Graphical abstract Applications of red emitting lysozyme cocooned gold nanoclusters (Lyso-AuNCs) for the selective recognition of the vitamin B₆ cofactor pyridoxal-5′-phosphate (PLP) and the conjugated nano-assembly PLP_Lyso-AuNCs for turn-on detection of Zn²⁺ ions in various environmental and biological samples.
    Keywords beets ; biomimetics ; color ; detection limit ; fluorescence ; human cell lines ; ions ; lysozyme ; monitoring ; nanogold ; nanoparticles ; pyridoxal phosphate ; pyridoxine ; schiff bases ; urine ; zinc
    Language English
    Dates of publication 2018-01
    Size p. 201-210.
    Publishing place Springer Berlin Heidelberg
    Document type Article
    ISSN 1618-2642
    DOI 10.1007/s00216-017-0710-2
    Database NAL-Catalogue (AGRICOLA)

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  10. Article: Chemosensors for biogenic amines and biothiols

    Kaur, Navneet / Shweta Chopra / Gagandeep Singh / Pushap Raj / Aman Bhasin / Suban K. Sahoo / Anil Kuwar / Narinder Singh

    Journal of materials chemistry. 2018 Aug. 1, v. 6, no. 30

    2018  

    Abstract: There is burgeoning interest among supramolecular chemists to develop novel molecular systems to detect biogenic amines and bio-thiols in aqueous and non-aqueous media due to their potential role in biological processes. Biogenic amines are biologically ... ...

    Abstract There is burgeoning interest among supramolecular chemists to develop novel molecular systems to detect biogenic amines and bio-thiols in aqueous and non-aqueous media due to their potential role in biological processes. Biogenic amines are biologically important targets because of their involvement in the energy metabolism of human biological systems and their requirement is met through food and nutrition. However, the increasing instances of serious health problems due to food toxicity have raised the quality of food nowadays. Biogenic amines have been frequently considered as the markers or primary quality parameters of foods like antioxidant properties, freshness and spoilage. For instance, these amines such as spermine, spermidine, cadavarine, etc. may originate during microbial decarboxylation of amino acids of fermented foods/beverages. These amines may also react with nitrite available in certain meat products and concomitantly produce carcinogenic nitrosamine compounds. On the other hand, it is also well established that biothiols, particularly, thiol amino acids, provide the basic characteristics to food including flavor, color and texture that determine its acceptability. For instance, the reduction of thiol groups produces hydrogen sulfide which reduces flavour as in rotten eggs and spoiled fish, and the presence of hydrogen sulfide in fish is indicative of spoilage. Thus, biogenic amines and bio-thiols have attracted the profound interest of researchers as analytical tools for their quantification. Much scientific and technological information is issued every year, where the establishment of precise interactions of biogenic amines and bio-thiols with other molecules is sought in aqueous and non-aqueous media. This review summarizes the optical chemosensors developed for the selective detection of biogenic amines and bio-thiols.
    Keywords amino acids ; antioxidant activity ; beverages ; carcinogenicity ; color ; decarboxylation ; eggs ; energy metabolism ; fermented foods ; fish ; flavor ; food intoxication ; freshness ; humans ; hydrogen sulfide ; meat products ; nitrites ; nutrition ; spermidine ; spermine ; spoilage ; texture ; thiols
    Language English
    Dates of publication 2018-0801
    Size p. 4872-4902.
    Publishing place The Royal Society of Chemistry
    Document type Article
    ZDB-ID 2702241-9
    ISSN 2050-7518 ; 2050-750X
    ISSN (online) 2050-7518
    ISSN 2050-750X
    DOI 10.1039/c8tb00732b
    Database NAL-Catalogue (AGRICOLA)

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