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  1. Article: Structural diversity among

    Roshini, Janardhanaachari / Patro, L Ponoop Prasad / Sundaresan, Sruthi / Rathinavelan, Thenmalarchelvi

    Frontiers in microbiology

    2023  Volume 14, Page(s) 1191542

    Abstract: Acinetobacter ... ...

    Abstract Acinetobacter baumannii
    Language English
    Publishing date 2023-06-21
    Publishing country Switzerland
    Document type Journal Article
    ZDB-ID 2587354-4
    ISSN 1664-302X
    ISSN 1664-302X
    DOI 10.3389/fmicb.2023.1191542
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  2. Article ; Online: STRIDER: Steric hindrance and metal coordination identifier.

    Patro, L Ponoop Prasad / Rathinavelan, Thenmalarchelvi

    Computational biology and chemistry

    2022  Volume 98, Page(s) 107686

    Abstract: Biomolecular structural knowledge is important to understand the biological processes and the mechanisms underlying human diseases. In silico modeling plays a vital role in de novo design and docking of biomacromolecules as well as in exploring their ... ...

    Abstract Biomolecular structural knowledge is important to understand the biological processes and the mechanisms underlying human diseases. In silico modeling plays a vital role in de novo design and docking of biomacromolecules as well as in exploring their conformational dynamics. Additionally, it has a major role in acquiring the structural insights using the parameters derived from experimental techniques such as cryo-electron microscopy. Steric hindrance is one of the important measures to validate the accuracy of the modeled biomolecular structures. A web user interface (WUI), namely, STRIDER (steric hindrance and metal coordination identifier) (www.iith.ac.in/strider/) estimates and reports pairwise inter- and intra- molecular steric hindrances using the van der Waals radius of 117 elements. STRIDER identifies and reports the coordination pattern of 64 metals in an interactive mode. It can provide conformer wise interaction pattern(s) of an ensemble of conformers which is needed in circumventing sampling issue in flexible docking, protein folding and structure based virtual screening. Further, it generates a pymol session file which highlights the aforementioned interaction for an offline analysis. Since STRIDER simply requires the Cartesian coordinates of a molecule in PDB format, any chemical structure can be given as an input. Functionality of STRIDER is illustrated here by considering several examples.
    MeSH term(s) Cryoelectron Microscopy ; Humans ; Metals ; Molecular Conformation
    Chemical Substances Metals
    Language English
    Publishing date 2022-04-22
    Publishing country England
    Document type Journal Article
    ISSN 1476-928X
    ISSN (online) 1476-928X
    DOI 10.1016/j.compbiolchem.2022.107686
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  3. Article ; Online: CoVe-Tracker: An Interactive SARS-CoV-2 Pan Proteome Evolution Tracker.

    Sathyaseelan, Chakkarai / Magateshvaren Saras, Murali Aadhitya / Prasad Patro, L Ponoop / Uttamrao, Patil Pranita / Rathinavelan, Thenmalarchelvi

    Journal of proteome research

    2023  Volume 22, Issue 6, Page(s) 1984–1996

    Abstract: SARS-CoV-2 has significantly mutated its genome during the past 3 years, leading to the periodic emergence of several variants. Some of the variants possess enhanced fitness advantage, transmissibility, and pathogenicity and can also reduce vaccine ... ...

    Abstract SARS-CoV-2 has significantly mutated its genome during the past 3 years, leading to the periodic emergence of several variants. Some of the variants possess enhanced fitness advantage, transmissibility, and pathogenicity and can also reduce vaccine efficacy. Thus, it is important to track the viral evolution to prevent and protect the mankind from SARS-CoV-2 infection. To this end, an interactive web-GUI platform, namely, CoVe-tracker (SARS-
    MeSH term(s) Humans ; Proteome/genetics ; SARS-CoV-2/genetics ; COVID-19/epidemiology ; Phylogeny ; Mutation
    Chemical Substances Proteome
    Language English
    Publishing date 2023-04-10
    Publishing country United States
    Document type Journal Article ; Research Support, Non-U.S. Gov't
    ZDB-ID 2078618-9
    ISSN 1535-3907 ; 1535-3893
    ISSN (online) 1535-3907
    ISSN 1535-3893
    DOI 10.1021/acs.jproteome.3c00068
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  4. Article ; Online: Targeting the Sugary Armor of

    Patro, L Ponoop Prasad / Rathinavelan, Thenmalarchelvi

    Frontiers in cellular and infection microbiology

    2019  Volume 9, Page(s) 367

    Abstract: The emergence of multidrug-resistant strains of Gram- ... ...

    Abstract The emergence of multidrug-resistant strains of Gram-negative
    MeSH term(s) Amino Acid Sequence ; Animals ; Anti-Bacterial Agents/chemistry ; Anti-Bacterial Agents/pharmacology ; Biological Transport ; Complement System Proteins/immunology ; Drug Resistance, Bacterial/drug effects ; Extracellular Space/metabolism ; Host-Pathogen Interactions/immunology ; Humans ; Klebsiella/drug effects ; Klebsiella/immunology ; Klebsiella/metabolism ; Klebsiella Infections/metabolism ; Klebsiella Infections/microbiology ; Lipopolysaccharides/chemistry ; Lipopolysaccharides/metabolism ; Models, Molecular ; Molecular Conformation ; Molecular Structure ; Protein Binding ; Sugars/chemistry ; Sugars/metabolism ; Vaccines/immunology
    Chemical Substances Anti-Bacterial Agents ; Lipopolysaccharides ; Sugars ; Vaccines ; Complement System Proteins (9007-36-7)
    Language English
    Publishing date 2019-11-08
    Publishing country Switzerland
    Document type Journal Article ; Research Support, Non-U.S. Gov't ; Review
    ZDB-ID 2619676-1
    ISSN 2235-2988 ; 2235-2988
    ISSN (online) 2235-2988
    ISSN 2235-2988
    DOI 10.3389/fcimb.2019.00367
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  5. Article: The evolving proteome of SARS-CoV-2 predominantly uses mutation combination strategy for survival.

    Patro, L Ponoop Prasad / Sathyaseelan, Chakkarai / Uttamrao, Patil Pranita / Rathinavelan, Thenmalarchelvi

    Computational and structural biotechnology journal

    2021  Volume 19, Page(s) 3864–3875

    Abstract: The knowledge about SARS-CoV-2 proteome variations is important to understand its evolutionary tactics and in drug/vaccine design. An extensive analysis of 125,747 whole proteome reveals 7915 recurring mutations (involving 5146 positions) during ... ...

    Abstract The knowledge about SARS-CoV-2 proteome variations is important to understand its evolutionary tactics and in drug/vaccine design. An extensive analysis of 125,747 whole proteome reveals 7915 recurring mutations (involving 5146 positions) during December2019-November 2020. Among these, 10 and 51 are highly and moderately recurring mutations respectively. Ever since the pandemic outbreak, ∼50% new proteome variants evolve every month, resulting in 5 major clades. Intriguingly, ∼70% of the variants reported in January 2020 are due to the emergence of new mutations, which sharply declines to ∼ 40% in April 2020 and thenceforth, declines steadily till November 2020(∼10%). An exactly opposite trend is seen for variants evolved with cocktail of existing mutations: the lowest in January 2020(∼20%) and the highest in November 2020(80%). This leads to a steady increase in the average number of mutations per sequence. This indicates that the virus has reached the slow pace to accept new mutations. Instead, it uses a mutation combination strategy for survival.
    Language English
    Publishing date 2021-06-05
    Publishing country Netherlands
    Document type Journal Article
    ZDB-ID 2694435-2
    ISSN 2001-0370
    ISSN 2001-0370
    DOI 10.1016/j.csbj.2021.05.054
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  6. Article ; Online: SARS-CoV-2 whole-proteome sequences from environment as an indicator of community viral distribution, evolution and epidemiological dynamics: A cohort analysis of Austria.

    Magateshvaren Saras, Murali Aadhitya / Patro, L Ponoop Prasad / Uttamrao, Patil Pranita / Rathinavelan, Thenmalarchelvi

    Environmental microbiology reports

    2022  Volume 14, Issue 6, Page(s) 850–855

    Abstract: Several investigations have been carried out to detect SARS-CoV-2 samples from the environment such as sewage waters and surface swabs. Whole-proteome sequence analysis of 847 SARS-CoV-2 genome sequences collected from the environment in Austria during ... ...

    Abstract Several investigations have been carried out to detect SARS-CoV-2 samples from the environment such as sewage waters and surface swabs. Whole-proteome sequence analysis of 847 SARS-CoV-2 genome sequences collected from the environment in Austria during 2021 and deposited in GISAID indicates that alpha and delta are two dominant variants, coinciding with the human clinical samples with a Pearson correlation coefficient in the range of 0.58 (alpha variant) to 0.82 (delta variant). Both environmental and human samples show that Austrian SARS-CoV-2 alpha variant is found to possess N protein R203K and G204R/P mutations, whereas they are absent in the delta variant. SARS-CoV-2 delta variant is continuously seen in both the environmental and human clinical samples from the month of September 2021 and it spiked in November 2021, which is directly reflected in the increase of the number of SARS-CoV-2 infections and deaths in Austria during November 2021. Thus, the results presented here indicate that the environmental SARS-CoV-2 whole-genome sequences collected from Austria reflect the community viral distribution, evolution and the concomitant epidemiological dynamics. Since SARS-CoV-2 keeps evolving, the results presented here further suggest the need to monitor the environment for the early detection of SARS-CoV-2 variants to take appropriate precautionary measures.
    MeSH term(s) Humans ; SARS-CoV-2/genetics ; Proteome ; Austria/epidemiology ; COVID-19/epidemiology ; Genome, Viral/genetics
    Chemical Substances Proteome
    Language English
    Publishing date 2022-06-19
    Publishing country United States
    Document type Journal Article
    ISSN 1758-2229
    ISSN (online) 1758-2229
    DOI 10.1111/1758-2229.13102
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  7. Article ; Online: Revelation of Potent Epitopes Present in Unannotated ORF Antigens of SARS-CoV-2 for Epitope-Based Polyvalent Vaccine Design Using Immunoinformatics Approach.

    Uttamrao, Patil Pranita / Sathyaseelan, Chakkarai / Patro, L Ponoop Prasad / Rathinavelan, Thenmalarchelvi

    Frontiers in immunology

    2021  Volume 12, Page(s) 692937

    Abstract: Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) kills thousands of people worldwide every day, thus necessitating rapid development of countermeasures. Immunoinformatics analyses carried out here in search of immunodominant regions in ... ...

    Abstract Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) kills thousands of people worldwide every day, thus necessitating rapid development of countermeasures. Immunoinformatics analyses carried out here in search of immunodominant regions in recently identified SARS-CoV-2 unannotated open reading frames (uORFs) have identified eight linear B-cell, one conformational B-cell, 10 CD4+ T-cell, and 12 CD8+ T-cell promising epitopes. Among them, ORF9b B-cell and T-cell epitopes are the most promising followed by M.ext and ORF3c epitopes. ORF9b
    MeSH term(s) Amino Acid Sequence/genetics ; Antigens, Viral/genetics ; Antigens, Viral/immunology ; COVID-19/immunology ; COVID-19/prevention & control ; COVID-19/virology ; COVID-19 Vaccines/genetics ; COVID-19 Vaccines/immunology ; COVID-19 Vaccines/therapeutic use ; Computational Biology ; Coronavirus Nucleocapsid Proteins/genetics ; Coronavirus Nucleocapsid Proteins/immunology ; Drug Design ; Epitope Mapping ; Epitopes, B-Lymphocyte/genetics ; Epitopes, B-Lymphocyte/immunology ; Epitopes, T-Lymphocyte/genetics ; Epitopes, T-Lymphocyte/immunology ; Humans ; Open Reading Frames/genetics ; Open Reading Frames/immunology ; SARS-CoV-2/genetics ; SARS-CoV-2/immunology ; Sequence Analysis, Protein ; Vaccines, Combined/genetics ; Vaccines, Combined/immunology
    Chemical Substances Antigens, Viral ; COVID-19 Vaccines ; Coronavirus Nucleocapsid Proteins ; Epitopes, B-Lymphocyte ; Epitopes, T-Lymphocyte ; Vaccines, Combined
    Language English
    Publishing date 2021-08-23
    Publishing country Switzerland
    Document type Journal Article
    ZDB-ID 2606827-8
    ISSN 1664-3224 ; 1664-3224
    ISSN (online) 1664-3224
    ISSN 1664-3224
    DOI 10.3389/fimmu.2021.692937
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  8. Article ; Online: K-PAM: a unified platform to distinguish Klebsiella species K- and O-antigen types, model antigen structures and identify hypervirulent strains.

    Patro, L Ponoop Prasad / Sudhakar, Karpagam Uma / Rathinavelan, Thenmalarchelvi

    Scientific reports

    2020  Volume 10, Issue 1, Page(s) 16732

    Abstract: A computational method has been developed to distinguish the Klebsiella species serotypes to aid in outbreak surveillance. A reliability score (estimated based on the accuracy of a specific K-type prediction against the dataset of 141 distinct K-types) ... ...

    Abstract A computational method has been developed to distinguish the Klebsiella species serotypes to aid in outbreak surveillance. A reliability score (estimated based on the accuracy of a specific K-type prediction against the dataset of 141 distinct K-types) average (ARS) that reflects the specificity between the Klebsiella species capsular polysaccharide biosynthesis and surface expression proteins, and their K-types has been established. ARS indicates the following order of potency in accurate serotyping: Wzx (ARS = 98.5%),Wzy (ARS = 97.5%),WbaP (ARS = 97.2%),Wzc (ARS = 96.4%),Wzb (ARS = 94.3%),WcaJ (ARS = 93.8%),Wza (ARS = 79.9%) and Wzi (ARS = 37.1%). Thus, Wzx, Wzy and WbaP can give more reliable K-typing compared with other proteins. A fragment-based approach has further increased the Wzi ARS from 37.1% to 80.8%. The efficacy of these 8 proteins in accurate K-typing has been confirmed by a rigorous testing and the method has been automated as K-PAM ( www.iith.ac.in/K-PAM/ ). Testing also indicates that the use of multiple genes/proteins helps in reducing the K-type multiplicity, distinguishing the K-types that have identical K-locus (like KN3 and K35) and identifying the ancestral serotypes of Klebsiella spp. K-PAM has the facilities to O-type using Wzm (ARS = 85.7%) and Wzt (ARS = 85.7%) and identifies the hypervirulent Klebsiella species by the use of rmpA, rmpA2, iucA, iroB and peg-344 marker genes. Yet another highlight of the server is the repository of the modeled 11 O- and 79 K- antigen 3D structures.
    MeSH term(s) Antigens, Bacterial/genetics ; Antigens, Surface/genetics ; Klebsiella/genetics ; Models, Structural ; O Antigens/genetics ; Reproducibility of Results ; Serogroup ; Serotyping/methods
    Chemical Substances Antigens, Bacterial ; Antigens, Surface ; K antigens ; O Antigens
    Language English
    Publishing date 2020-10-07
    Publishing country England
    Document type Journal Article ; Research Support, Non-U.S. Gov't
    ZDB-ID 2615211-3
    ISSN 2045-2322 ; 2045-2322
    ISSN (online) 2045-2322
    ISSN 2045-2322
    DOI 10.1038/s41598-020-73360-1
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  9. Article ; Online: Geographical distribution of SARS-CoV-2 amino acids mutations and the concomitant evolution of seven distinct clades in non-human hosts.

    Magateshvaren Saras, Murali Aadhitya / Patro, L Ponoop Prasad / Uttamrao, Patil Pranita / Rathinavelan, Thenmalarchelvi

    Zoonoses and public health

    2022  Volume 69, Issue 7, Page(s) 816–825

    Abstract: ... and N protein:G204R/L, Spike:A222V, ORF10 protein:V30L and N protein:A220V are moderate or high ... mutation(s). Nonetheless, Spike:D614G and Nsp12:P323L together with (i)N protein:R203K,N protein:G204R/L ...

    Abstract Since its first emergence in December 2019, the world has witnessed the eruption of mutations in the SARS-CoV-2 genome that have led to increased viral transmissibility and pathogenicity due to sustained local viral transmission. Zooanthroponotic and zoonotic transmissions have further raised concerns as they could result in the emergence of viral variants with a novel antigenicity and transmissibility that could jeopardize the vaccine efficacy. To understand the viral evolution during such transmissions, 1016 whole-genome sequences (deposited in GISAID as of March 7, 2022) (from 18 countries) corresponding to mink, cat, deer, dog, hyena, tiger, lion, gorilla, Syrian hamster, leopard cat, fishing cat, bear cat, coati, ferret, snow leopard and green monkey have been analysed here. Intriguingly, phyloproteome analysis indicate that Nsp2:R218C, Nsp2:D268-(deletion), Spike:D614G, Nsp12:P323L, Nsp2:A192V, ORF3a protein:Q57H, N protein:R203K and N protein:G204R/L, Spike:A222V, ORF10 protein:V30L and N protein:A220V are moderate or high recurring and clade decisive mutations, leading to 6 primary clades during the early stage of pandemic. Most interestingly, the human evolved delta variant having a combination of 26 (clade decisive) mutations defines the seventh clade and transmits to non-human hosts across the globe without exhibiting any country-specific mutation(s). Nonetheless, Spike:D614G and Nsp12:P323L together with (i)N protein:R203K,N protein:G204R/L,Spike:V70-, Spike:H69-, Nsp12:T739I, and Nsp1:M85-, (ii)Nsp2:A192V, Nsp3:D178Y, (iii)Nsp2:T85I, N protein:P67S and ORF3a protein:Q57H and (iv)Spike:A222V, ORF10 protein:V30L, N protein:A220V and Spike:F486I are specific to Denmark, Netherlands, USA and Latvia respectively and, (v)Nsp2:D268- and Nsp13:R292C that are devoid of Spike:D614G and Nsp12:P323L is specific to Netherlands. SARS-CoV-2 variants consisting of these mutations are also seen in the human SARS-CoV-2 sequences from the same country. Independent country-specific SARS-CoV-2 variant evolution further indicates distinct epidemiological dynamics during zooanthroponotic and zoonotic transmissions. Thus, the results presented here indicate the need for the surveillance of viral evolution in non-human hosts also during the future pandemic.
    MeSH term(s) Amino Acids/genetics ; Animals ; COVID-19/veterinary ; Chlorocebus aethiops ; Deer ; Dog Diseases ; Dogs ; Ferrets ; Humans ; Mutation ; SARS-CoV-2/genetics
    Chemical Substances Amino Acids
    Language English
    Publishing date 2022-05-25
    Publishing country Germany
    Document type Journal Article ; Research Support, Non-U.S. Gov't
    ZDB-ID 2271118-1
    ISSN 1863-2378 ; 1863-1959
    ISSN (online) 1863-2378
    ISSN 1863-1959
    DOI 10.1111/zph.12971
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  10. Article ; Online: Global variation in SARS-CoV-2 proteome and its implication in pre-lockdown emergence and dissemination of 5 dominant SARS-CoV-2 clades.

    Patro, L Ponoop Prasad / Sathyaseelan, Chakkarai / Uttamrao, Patil Pranita / Rathinavelan, Thenmalarchelvi

    Infection, genetics and evolution : journal of molecular epidemiology and evolutionary genetics in infectious diseases

    2021  Volume 93, Page(s) 104973

    Abstract: SARS-CoV-2 is currently causing major havoc worldwide with its efficient transmission and propagation. To track the emergence as well as the persistence of mutations during the early stage of the pandemic, a comparative analysis of SARS-CoV-2 whole ... ...

    Abstract SARS-CoV-2 is currently causing major havoc worldwide with its efficient transmission and propagation. To track the emergence as well as the persistence of mutations during the early stage of the pandemic, a comparative analysis of SARS-CoV-2 whole proteome sequences has been performed by considering manually curated 31,389 whole genome sequences from 84 countries. Among the 7 highly recurring (percentage frequency≥10%) mutations (Nsp2:T85I, Nsp6:L37F, Nsp12:P323L, Spike:D614G, ORF3a:Q57H, N protein:R203K and N protein:G204R), N protein:R203K and N protein: G204R are co-occurring (dependent) mutations. Nsp12:P323L and Spike:D614G often appear simultaneously. The highly recurring Spike:D614G, Nsp12:P323L and Nsp6:L37F as well as moderately recurring (percentage frequency between ≥1 and <10%) ORF3a:G251V and ORF8:L84S mutations have led to4 major clades in addition to a clade that lacks high recurring mutations. Further, the occurrence of ORF3a:Q57H&Nsp2:T85I, ORF3a:Q57H and N protein:R203K&G204R along with Nsp12:P323L&Spike:D614G has led to 3 additional sub-clades. Similarly, occurrence of Nsp6:L37F and ORF3a:G251V together has led to the emergence of a sub-clade. Nonetheless, ORF8:L84S does not occur along with ORF3a:G251V or Nsp6:L37F. Intriguingly, ORF3a:G251V and ORF8:L84S are found to occur independent of Nsp12:P323L and Spike:D614G mutations. These clades have evolved during the early stage of the pandemic and have disseminated across several countries. Further, Nsp10 is found to be highly resistant to mutations, thus, it can be exploited for drug/vaccine development and the corresponding gene sequence can be used for the diagnosis. Concisely, the study reports the SARS-CoV-2 antigens diversity across the globe during the early stage of the pandemic and facilitates the understanding of viral evolution.
    MeSH term(s) Biological Evolution ; COVID-19/epidemiology ; COVID-19/virology ; Hospitalization ; Humans ; Mutation ; Proteome/genetics ; Proteome/metabolism ; SARS-CoV-2/genetics ; SARS-CoV-2/isolation & purification ; SARS-CoV-2/physiology ; Spike Glycoprotein, Coronavirus/genetics ; Viral Proteins/genetics ; Viral Proteins/metabolism ; Virus Replication/genetics ; Whole Genome Sequencing
    Chemical Substances Proteome ; Spike Glycoprotein, Coronavirus ; Viral Proteins ; spike protein, SARS-CoV-2
    Language English
    Publishing date 2021-06-18
    Publishing country Netherlands
    Document type Journal Article
    ZDB-ID 2037068-4
    ISSN 1567-7257 ; 1567-1348
    ISSN (online) 1567-7257
    ISSN 1567-1348
    DOI 10.1016/j.meegid.2021.104973
    Database MEDical Literature Analysis and Retrieval System OnLINE

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