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  1. Article ; Online: [No title information]

    Lokhande, Kiran Bharat / Shrivastava, Ashish / Singh, Ashutosh

    Journal of biomolecular structure & dynamics

    2023  Volume 41, Issue 23, Page(s) 14259–14274

    Abstract: Monkeypox virus (MPXV) outbreak in non-endemic countries is a worldwide public health emergency. An enveloped double-stranded DNA virus belongs to the genus Orth poxvirus. A viral zoonotic infection known as monkeypox has been a serious risk to public ... ...

    Abstract Monkeypox virus (MPXV) outbreak in non-endemic countries is a worldwide public health emergency. An enveloped double-stranded DNA virus belongs to the genus Orth poxvirus. A viral zoonotic infection known as monkeypox has been a serious risk to public health, especially in Africa. However, it has recently spread to other continents, so it might soon become a worldwide problem. There is an increased risk of transmission of the virus because there is a lack of effective treatment that cures the disease. To stop the multi-country outbreak from spreading, it is important to discover effective medications urgently. The objective of the current study is to swiftly find new treatments for the monkeypox virus using advanced computational approaches. By investigating five potential MPXV targets (DNA ligase, Palmytilated Extracellular Enveloped Virus (EEV) membrane protein, Scaffold protein D13, Thymidylate Kinase, and Viral core cysteine proteinase), this research was carried out using cutting-edge computational techniques against human monkeypox virus infection. Here we present the accurate 3D structures and their binding cavities of the selected targets with higher confidence using AlphaFold 2 and SiteMap analysis. Molecular docking and MD simulation analysis revealed the top five potential lead compounds with higher binding affinity and stability toward selected targets. Binding free energy calculations and other essential dynamics analysis supports the finding. The selected lead compounds utilizing virtual screening and drug repurposing approach reported in this study are beneficial for medical scientists and experimental biologists in drug development for the treatment of human MPXV.Communicated by Ramaswamy H. Sarma.
    MeSH term(s) Humans ; Mpox (monkeypox)/drug therapy ; Molecular Docking Simulation ; Membrane Proteins ; Computer Simulation ; DNA Ligases
    Chemical Substances Membrane Proteins ; DNA Ligases (EC 6.5.1.-)
    Language English
    Publishing date 2023-02-25
    Publishing country England
    Document type Journal Article
    ZDB-ID 49157-3
    ISSN 1538-0254 ; 0739-1102
    ISSN (online) 1538-0254
    ISSN 0739-1102
    DOI 10.1080/07391102.2023.2183342
    Database MEDical Literature Analysis and Retrieval System OnLINE

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    Zs.A 2093: Show issues Location:
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  2. Article ; Online: Exploring the role of TLK2 mutation in tropical calcific pancreatitis: an

    Shrivastava, Ashish / Magani, Sri Krishna Jayadev / Lokhande, Kiran Bharat / Chintakhindi, Madhusudan / Singh, Ashutosh

    Journal of biomolecular structure & dynamics

    2024  , Page(s) 1–20

    Abstract: Tropical calcific pancreatitis (TCP) is a juvenile form of non-alcoholic chronic pancreatitis seen exclusively in tropical countries. The disease poses a high risk of complications, including pancreatic diabetes and cancer, leading to significant ... ...

    Abstract Tropical calcific pancreatitis (TCP) is a juvenile form of non-alcoholic chronic pancreatitis seen exclusively in tropical countries. The disease poses a high risk of complications, including pancreatic diabetes and cancer, leading to significant mortality due to poor diagnosis and ineffective treatments. This study employed whole exome sequencing (WES) of 5 TCP patient samples to identify genetic variants associated with TCP. Advanced computational techniques were used to gain atomic-level insights into disease progression, including microsecond-scale long MD simulations and essential dynamics.
    Language English
    Publishing date 2024-03-18
    Publishing country England
    Document type Journal Article
    ZDB-ID 49157-3
    ISSN 1538-0254 ; 0739-1102
    ISSN (online) 1538-0254
    ISSN 0739-1102
    DOI 10.1080/07391102.2024.2329797
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  3. Article: Optimization of Radiation Shielding Considerations for Designing Halcyon Vault.

    Kaur, Amanjot / Sahani, G / Shrivastava, Ashish / Pawaskar, Padmaja N

    Journal of medical physics

    2023  Volume 48, Issue 1, Page(s) 1–12

    Abstract: Purpose: To determine the radiation shielding considerations for optimization of Halcyon vault shielding requirements.: Materials and methods: The primary and leakage workloads were estimated using actual clinical treatment planning and treatment ... ...

    Abstract Purpose: To determine the radiation shielding considerations for optimization of Halcyon vault shielding requirements.
    Materials and methods: The primary and leakage workloads were estimated using actual clinical treatment planning and treatment delivery data acquired from three busy operational clinical Halcyon facilities. The effective use factor was determined based on a newer approach proposed in this paper using the percentage of patients treated with different treatment techniques. The transmission factor of the primary beam block, maximum head leakage, and patient scatter fractions around the Halcyon machine were experimentally determined. The first tenth-value layer (TVL
    Results: The primary and leakage workloads are estimated as 1 × 10
    Conclusion: Using experimentally determined shielding considerations, the optimized vault shielding requirements for the Halcyon facility are calculated and a typical layout drawing is proposed.
    Language English
    Publishing date 2023-04-18
    Publishing country India
    Document type Journal Article
    ZDB-ID 1193902-3
    ISSN 1998-3913 ; 0971-6203
    ISSN (online) 1998-3913
    ISSN 0971-6203
    DOI 10.4103/jmp.jmp_86_22
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  4. Article: The Inmate Who Continues to Seize: Delayed Diagnosis of Zolpidem Withdrawal Due to Functional Mimics.

    Shrivastava, Ashish / Raveendran, Laxshika / Gau, Yung-Tian A

    Cureus

    2022  Volume 14, Issue 7, Page(s) e27231

    Abstract: Functional neurological disorder (FND) is a constellation of common neurological symptoms without exact organic pathophysiology. The disease arises from aberrant neural computation, and its diagnosis is made upon positive clinical features. FND has ... ...

    Abstract Functional neurological disorder (FND) is a constellation of common neurological symptoms without exact organic pathophysiology. The disease arises from aberrant neural computation, and its diagnosis is made upon positive clinical features. FND has emerged as a challenge to healthcare, as clinicians often have limited instructions in assessing it during their career, mainly when there are preexisting organic entities. Here we discuss an inmate whose diagnosis of zolpidem withdrawal seizure is delayed due to co-existing functional mimics and eventually led to an unfavorable outcome. We also review and summarize the current consensus on FND diagnosis and management. Together this report highlights the importance of careful investigation in atypical clinical presentation, with the intent to improve care for both organic and functional neurological patients.
    Language English
    Publishing date 2022-07-25
    Publishing country United States
    Document type Case Reports
    ZDB-ID 2747273-5
    ISSN 2168-8184
    ISSN 2168-8184
    DOI 10.7759/cureus.27231
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  5. Article ; Online: Extracorporeal life support as rescue therapy in severe bronchiectasis with Kartagener's syndrome.

    Kundu, Riddhi / Singh, Ajeet / Datta, Priyankar / Shrivastava, Ashish / Srinivasan, Shrikanth

    Anaesthesiology intensive therapy

    2022  Volume 54, Issue 4, Page(s) 334–338

    MeSH term(s) Humans ; Kartagener Syndrome ; Extracorporeal Membrane Oxygenation
    Language English
    Publishing date 2022-12-15
    Publishing country Poland
    Document type Letter
    ISSN 1731-2531
    ISSN (online) 1731-2531
    DOI 10.5114/ait.2022.120997
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  6. Article ; Online: Identification of potential drug candidates as TGR5 agonist to combat type II diabetes using

    Bhimanwar, Rachana S / Lokhande, Kiran Bharat / Shrivastava, Ashish / Singh, Ashutosh / Chitlange, Sohan S / Mittal, Amit

    Journal of biomolecular structure & dynamics

    2023  Volume 41, Issue 22, Page(s) 13314–13331

    Abstract: A cell surface bile acid receptor TGR5 being considered as a novel target for Type II diabetes found to be expressed in various tissues. A major role for TGR5 is to maintain blood sugar levels and increase in energy expenditure. These benefits make it a ... ...

    Abstract A cell surface bile acid receptor TGR5 being considered as a novel target for Type II diabetes found to be expressed in various tissues. A major role for TGR5 is to maintain blood sugar levels and increase in energy expenditure. These benefits make it a potential candidate for the treatment of type 2 diabetes, obesity and other metabolic disorder. To date, many novel TGR5 agonists have been synthesized and evaluated in the literature, but very few
    MeSH term(s) Humans ; Molecular Dynamics Simulation ; Molecular Docking Simulation ; Diabetes Mellitus, Type 2/drug therapy ; Coumarins
    Chemical Substances Coumarins
    Language English
    Publishing date 2023-02-01
    Publishing country England
    Document type Journal Article
    ZDB-ID 49157-3
    ISSN 1538-0254 ; 0739-1102
    ISSN (online) 1538-0254
    ISSN 0739-1102
    DOI 10.1080/07391102.2023.2173654
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  7. Article ; Online: Exploring potential of

    Khurana, Juhi / Shrivastava, Ashish / Singh, Ashutosh / Gupta, Ashish

    Journal of biomolecular structure & dynamics

    2021  Volume 41, Issue 2, Page(s) 736–752

    Abstract: Although malaria related cases and deaths have consistently declined over time, growing resistance to existing anti-malarial drugs ... ...

    Abstract Although malaria related cases and deaths have consistently declined over time, growing resistance to existing anti-malarial drugs in
    MeSH term(s) Humans ; Antimalarials/chemistry ; Molecular Docking Simulation ; Plasmodium ; Malaria/drug therapy ; High-Throughput Screening Assays ; Molecular Dynamics Simulation
    Chemical Substances Antimalarials
    Language English
    Publishing date 2021-12-08
    Publishing country England
    Document type Journal Article
    ZDB-ID 49157-3
    ISSN 1538-0254 ; 0739-1102
    ISSN (online) 1538-0254
    ISSN 0739-1102
    DOI 10.1080/07391102.2021.2011418
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  8. Article ; Online: Self-Tuning fuzzy controller for sun-tracker system using Gray Wolf Optimization (GWO) technique.

    Tripathi, Sandeep / Shrivastava, Ashish / Jana, Kartick C

    ISA transactions

    2020  Volume 101, Page(s) 50–59

    Abstract: The demand of electric power consumption is increasing very rapidly worldwide and to fulfill this requirement, solar energy is one of the most viable solution as renewable energy source. Photovoltaic (PV) cell based sun-tracker system (STS) produces ... ...

    Abstract The demand of electric power consumption is increasing very rapidly worldwide and to fulfill this requirement, solar energy is one of the most viable solution as renewable energy source. Photovoltaic (PV) cell based sun-tracker system (STS) produces maximum current when sunlight vertically incident on its surface. Hence, there is a need of optimized continuous axis position control of STS to achieve maximum output current. This task can be done on the basis of the fuzzy control system. Usually, in the traditional fuzzy control system (FCS), tuning of designed fuzzy parameter is done by trial and error method. However, this type of FCS parameter tuning approach may or may not give optimal solution. Thus, in presented work, an optimal tuning technique with Takagi, Sugeno and Kang (TSK) fuzzy controller (TFC) using Gray Wolf Optimization (GWO) for STS has been proposed. In order to validate the proposed work, different objective functions have been employed to carry out fuzzy controller parameter optimization. A comparative analysis has been performed on the basis of three parameters: settling time, maximum-overshoot and optimal fuzzy parameter on different constrain set. The results obtained with the GWO optimization algorithm were also compared with other popular population algorithms, i.e. Whale Optimization Technique (WOT) and Particle Swarm Optimization (PSO) algorithms.
    Language English
    Publishing date 2020-01-13
    Publishing country United States
    Document type Journal Article
    ZDB-ID 2012746-7
    ISSN 1879-2022 ; 0019-0578
    ISSN (online) 1879-2022
    ISSN 0019-0578
    DOI 10.1016/j.isatra.2020.01.012
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  9. Article ; Online: Immunoinformatics-based multi-epitope containing fused polypeptide vaccine design against visceral leishmaniasis with high immunogenicity and TLR binding.

    Kumar, Pawan / Kumar, Prakash / Shrivastava, Ashish / Dar, Mukhtar Ahmad / Lokhande, Kiran Bharat / Singh, Nidhi / Singh, Ashutosh / Velayutham, Ravichandiran / Mandal, Debabrata

    International journal of biological macromolecules

    2023  Volume 253, Issue Pt 8, Page(s) 127567

    Abstract: Visceral leishmaniasis (VL) is the most lethal among all leishmaniasis diseases and remains categorized as a neglected tropical disease (NTD). This study aimed to develop a peptide-based multi-epitope vaccine construct against VL using immunoinformatics ... ...

    Abstract Visceral leishmaniasis (VL) is the most lethal among all leishmaniasis diseases and remains categorized as a neglected tropical disease (NTD). This study aimed to develop a peptide-based multi-epitope vaccine construct against VL using immunoinformatics methodologies. To achieve this, four distinct proteins were screened to identify peptides consisting of 9-15 amino acids with high binding affinity to toll-like receptors (TLRs), strong antigenicity, low allergenicity, and minimal toxicity. The resulting multi-epitope vaccine construct was fused in a tandem arrangement with appropriate linker peptides and exhibited superior properties related to cytotoxic T lymphocytes (CTLs), helper T lymphocytes (HTLs), and B-cell epitopes. Subsequently, a three-dimensional (3D) model of the vaccine construct was generated, refined, and validated for structural stability and immune response capabilities. Molecular docking and simulations confirmed the vaccine construct's stability and binding affinities with TLRs, with TLR4 displaying the highest binding affinity, followed by TLR2 and TLR3. Additionally, simulations predicted robust cellular and humoral antibody-mediated immune responses elicited by the designed vaccine construct. Notably, this vaccine construct includes proteins from various pathways of Leishmania donovani (LD), which have not been previously utilized in VL vaccine design. Thus, this study opens new avenues for the development of vaccines against diverse protozoan diseases.
    MeSH term(s) Humans ; Leishmaniasis, Visceral/prevention & control ; Molecular Docking Simulation ; Epitopes, T-Lymphocyte/chemistry ; Peptides ; Epitopes, B-Lymphocyte ; Vaccines ; Computational Biology/methods ; Vaccines, Subunit
    Chemical Substances Epitopes, T-Lymphocyte ; Peptides ; Epitopes, B-Lymphocyte ; Vaccines ; Vaccines, Subunit
    Language English
    Publishing date 2023-10-20
    Publishing country Netherlands
    Document type Journal Article
    ZDB-ID 282732-3
    ISSN 1879-0003 ; 0141-8130
    ISSN (online) 1879-0003
    ISSN 0141-8130
    DOI 10.1016/j.ijbiomac.2023.127567
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  10. Article ; Online: Screening of potential phytomolecules against MurG as drug target in nosocomial pathogen

    Lokhande, Kiran Bharat / Pawar, Sarika Vishnu / Madkaiker, Smriti / Shrivastava, Ashish / Venkateswara, Swamy K / Nawani, Neelu / Wani, Minal / Ghosh, Payel / Singh, Ashutosh

    Journal of biomolecular structure & dynamics

    2023  Volume 42, Issue 1, Page(s) 495–508

    Abstract: The nosocomial infection outbreak caused ... ...

    Abstract The nosocomial infection outbreak caused by
    MeSH term(s) Humans ; Pseudomonas aeruginosa ; Cross Infection ; Theobromine ; Molecular Docking Simulation ; Molecular Dynamics Simulation
    Chemical Substances petasiphenol (145904-50-3) ; demethoxycurcumin (W2F8059T80) ; Theobromine (OBD445WZ5P)
    Language English
    Publishing date 2023-03-28
    Publishing country England
    Document type Journal Article
    ZDB-ID 49157-3
    ISSN 1538-0254 ; 0739-1102
    ISSN (online) 1538-0254
    ISSN 0739-1102
    DOI 10.1080/07391102.2023.2194005
    Database MEDical Literature Analysis and Retrieval System OnLINE

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