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  1. Article: Immunoinformatics and reverse vaccinology approach in designing a novel highly immunogenic multivalent peptide-based vaccine against the human monkeypox virus.

    Choudhury, Abhigyan / Chandra, Anshuman / Dawoud, Turki M / Nafidi, Hiba-Allah / Singh, Nagendra / Bourhia, Mohammed

    Frontiers in molecular biosciences

    2023  Volume 10, Page(s) 1295817

    Abstract: Background: ...

    Abstract Background:
    Language English
    Publishing date 2023-11-22
    Publishing country Switzerland
    Document type Journal Article
    ZDB-ID 2814330-9
    ISSN 2296-889X
    ISSN 2296-889X
    DOI 10.3389/fmolb.2023.1295817
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  2. Article ; Online: Identification of high-affinity pyridoxal kinase inhibitors targeting cancer therapy: an integrated docking and molecular dynamics simulation approach.

    Banerjee, Pallabi / Chandra, Anshuman / Mohammad, Taj / Singh, Nagendra / Hassan, Md Imtaiyaz / Qamar, Imteyaz

    Journal of biomolecular structure & dynamics

    2023  , Page(s) 1–18

    Abstract: Pyridoxal kinase (PDXK) is a vitamin B6-dependent transferase enzyme encoded by ... ...

    Abstract Pyridoxal kinase (PDXK) is a vitamin B6-dependent transferase enzyme encoded by the
    Language English
    Publishing date 2023-08-14
    Publishing country England
    Document type Journal Article
    ZDB-ID 49157-3
    ISSN 1538-0254 ; 0739-1102
    ISSN (online) 1538-0254
    ISSN 0739-1102
    DOI 10.1080/07391102.2023.2246580
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  3. Article: Exploring the potential of 2-arylbenzimidazole scaffolds as novel α-amylase inhibitors: QSAR, molecular docking, simulation and pharmacokinetic studies.

    Aminu, Khalifa Sunusi / Uzairu, Adamu / Chandra, Anshuman / Singh, Nagendra / Abechi, Stephen Eyije / Shallangwa, Gideon Adamu / Umar, Abdullahi Bello

    In silico pharmacology

    2024  Volume 12, Issue 1, Page(s) 29

    Abstract: Previous studies have shown that 2-arylbenzimidazole derivatives have a strong anti-diabetic effect. To further explore this potential, we develop new analogues of the compound using ligand-based drug design and tested their inhibitory and binding ... ...

    Abstract Previous studies have shown that 2-arylbenzimidazole derivatives have a strong anti-diabetic effect. To further explore this potential, we develop new analogues of the compound using ligand-based drug design and tested their inhibitory and binding properties through QSAR analyses, molecular docking, dynamic simulations and pharmacokinetic studies. By using quantitative structure activity relationship and ligand-based modification, a highly precise predictive model and design of potent compounds was developed from the derivatives of 2-arylbenzimidazoles. Molecular docking and simulation studies were then conducted to identify the optimal binding poses and pharmacokinetic profiles of the newly generated therapeutic drugs. DFT was employed to optimize the chemical structures of 2-arylbenzimidazole derivatives using B3LYP/6-31G* as the basis set. The model with the highest R
    Language English
    Publishing date 2024-04-11
    Publishing country Germany
    Document type Journal Article
    ZDB-ID 2702993-1
    ISSN 2193-9616
    ISSN 2193-9616
    DOI 10.1007/s40203-024-00205-4
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  4. Article ; Online: Ligand based-design of potential schistosomiasis inhibitors through QSAR, homology modeling, molecular dynamics, pharmacokinetics, and DFT studies.

    Ja'afaru, Saudatu C / Uzairu, Adamu / Chandra, Anshuman / Sallau, Muhammed S / Ndukwe, George I / Ibrahim, Muhammad T / Qamar, Imteyaz

    Journal of Taibah University Medical Sciences

    2024  Volume 19, Issue 2, Page(s) 429–446

    Abstract: Objectives: Schistosomiasis, a neglected tropical disease, is a leading cause of mortality in affected geographic areas. Currently, because no vaccine for schistosomiasis is available, control measures rely on widespread administration of the drug ... ...

    Abstract Objectives: Schistosomiasis, a neglected tropical disease, is a leading cause of mortality in affected geographic areas. Currently, because no vaccine for schistosomiasis is available, control measures rely on widespread administration of the drug praziquantel (PZQ). The mass administration of PZQ has prompted concerns regarding the emergence of drug resistance. Therefore, new therapeutic targets and potential compounds are necessary to combat schistosomiasis.
    Methods: Twenty-four potent derivatives of PZQ were optimized via density functional theory (DFT) at the B3LYP/6-31G∗ level. Quantitative structureactivity relationship (QSAR) models were generated and statistically validated, and a lead candidate was selected to develop therapeutic options with improved efficacy against schistosomiasis. The biological and binding energies of the designed compounds were evaluated. In addition, molecular dynamics; drug-likeness; absorption, distribution, metabolism, excretion, and toxicity (ADMET); and DFT studies were performed on the newly designed compounds.
    Results: Five QSAR models were generated, among which model 1 had favorable validation parameters (R
    Conclusion: The proposed compounds exhibited potential drug characteristics, thus indicating their suitability for further investigation to enhance schistosomiasis treatment options.
    Language English
    Publishing date 2024-02-26
    Publishing country Saudi Arabia
    Document type Journal Article
    ZDB-ID 2817396-X
    ISSN 1658-3612 ; 1658-3612
    ISSN (online) 1658-3612
    ISSN 1658-3612
    DOI 10.1016/j.jtumed.2024.02.003
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  5. Article ; Online: Exploring natural products as multi-target-directed drugs for Parkinson's disease: an

    Boulaamane, Yassir / Touati, Iman / Goyal, Nainee / Chandra, Anshuman / Kori, Lokesh / Ibrahim, Mahmoud A A / Britel, Mohammed Reda / Maurady, Amal

    Journal of biomolecular structure & dynamics

    2023  , Page(s) 1–18

    Abstract: Parkinson's disease is a neurodegenerative disorder characterized by the progressive loss of dopaminergic neurons in the midbrain. Current treatments provide limited symptomatic relief without halting disease progression. A multi-targeting approach has ... ...

    Abstract Parkinson's disease is a neurodegenerative disorder characterized by the progressive loss of dopaminergic neurons in the midbrain. Current treatments provide limited symptomatic relief without halting disease progression. A multi-targeting approach has shown potential benefits in treating neurodegenerative diseases. In this study, we employed
    Language English
    Publishing date 2023-09-27
    Publishing country England
    Document type Journal Article
    ZDB-ID 49157-3
    ISSN 1538-0254 ; 0739-1102
    ISSN (online) 1538-0254
    ISSN 0739-1102
    DOI 10.1080/07391102.2023.2260879
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  6. Article ; Online: Evaluation of supplemented protein-L-isoaspartate-O-methyltransferase (

    Gupta, Akanksha / Mardi, Pragati / Mishra, Prasanta Kumar Koustasa / Kumar, Anshuman / Kumar, Rajesh / Mahapatra, Archana / Jena, Anupama / Behera, Prakash Chandra

    Preparative biochemistry & biotechnology

    2024  , Page(s) 1–14

    Abstract: In growing plant population, effect of stress is a perturb issue affecting its physiological, biochemical, yield loss and developmental growth. Protein-L-isoaspartate-O-methyltransferase (PIMT) is a broadly distributed protein repair enzyme which actuate ...

    Abstract In growing plant population, effect of stress is a perturb issue affecting its physiological, biochemical, yield loss and developmental growth. Protein-L-isoaspartate-O-methyltransferase (PIMT) is a broadly distributed protein repair enzyme which actuate under stressful environment or aging. Stress can mediate damage converting protein bound aspartate (Asp) residues to isoaspartate (iso-Asp). This spontaneous and deleterious conversion occurs at an elevated state of stress and aging. Iso-Asp formation is associated with protein inactivation and compromised cellular survival. PIMT can convert iso-Asp back to Asp, thus repairing and contributing to cellular survival. The present work describes the isolation, cloning, sequencing and expression of PIMT genes of
    Language English
    Publishing date 2024-01-03
    Publishing country England
    Document type Journal Article
    ZDB-ID 1322522-4
    ISSN 1532-2297 ; 1082-6068
    ISSN (online) 1532-2297
    ISSN 1082-6068
    DOI 10.1080/10826068.2023.2297692
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    Zs.A 821: Show issues Location:
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  7. Article ; Online: Drugs swapping in coronavirus strains: a structural biology view.

    Gurjar, Vaishali / Iqra Kamil, Saiyada / Chandra, Anshuman / Qamar, Imteyaz / Singh, Nagendra

    Journal of biomolecular structure & dynamics

    2023  Volume 41, Issue 22, Page(s) 13488–13495

    Abstract: Coronavirus belongs to the coronaviridae family, having a single-stranded RNA as genetic material of 26-42 kb in size. The first coronavirus infection emerged in 2002, caused by SARS-CoV1. Since then, genome sequences and three-dimensional structures of ... ...

    Abstract Coronavirus belongs to the coronaviridae family, having a single-stranded RNA as genetic material of 26-42 kb in size. The first coronavirus infection emerged in 2002, caused by SARS-CoV1. Since then, genome sequences and three-dimensional structures of crucial proteins and enzymes of the virus have been studied in detail. The novel coronavirus (nCoV) outbreak has caused the COVID19 pandemic, which is responsible for the deaths of millions of people worldwide. The nCoV was later renamed as SARS-CoV2. The details of most of the COV proteins are available at the atomic and molecular levels. The entire genome is made up of 12 open reading frames that code for 27 different proteins. The spike surface glycoprotein, the envelope protein, the nucleocapsid protein, and the membrane protein are the four structural proteins which are required for virus attachment, entrance, assembly, and pathogenicity. The remaining proteins encoded are called non-structural (NSPs) and support the survival of the virus. Several non-structural proteins are also validated targets for drug development against coronavirus and are being used for drug design purposes. To perform a comparative study, sequences and three-dimensional structures of four crucial viral enzymes, Mpro, PLpro, RdRp, and EndoU from SARS-CoV1 and SARS-CoV2 variants were analyzed. The key structural elements and ligands recognizing amino acid residues were found to be similar in enzymes from both strains. The significant sequences and structural resemblance also suggest that a drug developed either for SARS-CoV1 or SARS-CoV2 using these enzymes may also have the potential to cross-react.Communicated by Ramaswamy H. Sarma.
    MeSH term(s) Humans ; RNA, Viral ; SARS-CoV-2/genetics ; COVID-19 ; Nucleocapsid Proteins/chemistry ; Nucleocapsid Proteins/genetics ; Biology
    Chemical Substances RNA, Viral ; Nucleocapsid Proteins
    Language English
    Publishing date 2023-02-06
    Publishing country England
    Document type Journal Article
    ZDB-ID 49157-3
    ISSN 1538-0254 ; 0739-1102
    ISSN (online) 1538-0254
    ISSN 0739-1102
    DOI 10.1080/07391102.2023.2175037
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  8. Article ; Online: Chemical library design, QSAR modeling and molecular dynamics simulations of naturally occurring coumarins as dual inhibitors of MAO-B and AChE.

    Boulaamane, Yassir / Kandpal, Pallavi / Chandra, Anshuman / Britel, Mohammed Reda / Maurady, Amal

    Journal of biomolecular structure & dynamics

    2023  Volume 42, Issue 4, Page(s) 1629–1646

    Abstract: Coumarins are a highly privileged scaffold in medicinal chemistry. It is present in many natural products and is reported to display various pharmacological properties. A large plethora of compounds based on the coumarin ring system have been synthesized ...

    Abstract Coumarins are a highly privileged scaffold in medicinal chemistry. It is present in many natural products and is reported to display various pharmacological properties. A large plethora of compounds based on the coumarin ring system have been synthesized and were found to possess biological activities such as anticonvulsant, antiviral, anti-inflammatory, antibacterial, antioxidant as well as neuroprotective properties. Despite the wide activity spectrum of coumarins, its naturally occurring derivatives are yet to be investigated in detail. In the current study, a chemical library was created to assemble all chemical information related to naturally occurring coumarins from the literature. Additionally, a multi-stage virtual screening combining QSAR modeling, molecular docking, and ADMET prediction was conducted against monoamine oxidase B and acetylcholinesterase, two relevant targets known for their neuroprotective properties and 'disease-modifying' potential in Parkinson's and Alzheimer's disease. Our findings revealed ten coumarin derivatives that may act as dual-target drugs against MAO-B and AChE. Two coumarin candidates were selected from the molecular docking study: CDB0738 and CDB0046 displayed favorable interactions for both proteins as well as suitable ADMET profiles. The stability of the selected coumarins was assessed through 100 ns molecular dynamics simulations which revealed promising stability through key molecular interactions for CDB0738 to act as dual inhibitor of MAO-B and AChE. However, experimental studies are necessary to evaluate the bioactivity of the proposed candidate. The current results may generate an increasing interest in bioprospecting naturally occurring coumarins as potential candidates against relevant macromolecular targets by encouraging virtual screening studies against our chemical library.Communicated by Ramaswamy H. Sarma.
    MeSH term(s) Monoamine Oxidase/chemistry ; Molecular Dynamics Simulation ; Monoamine Oxidase Inhibitors/pharmacology ; Monoamine Oxidase Inhibitors/chemistry ; Monoamine Oxidase Inhibitors/metabolism ; Molecular Docking Simulation ; Acetylcholinesterase/chemistry ; Cholinesterase Inhibitors/pharmacology ; Cholinesterase Inhibitors/chemistry ; Quantitative Structure-Activity Relationship ; Coumarins/pharmacology ; Coumarins/chemistry ; Structure-Activity Relationship
    Chemical Substances Monoamine Oxidase (EC 1.4.3.4) ; Monoamine Oxidase Inhibitors ; Acetylcholinesterase (EC 3.1.1.7) ; Cholinesterase Inhibitors ; Coumarins
    Language English
    Publishing date 2023-05-18
    Publishing country England
    Document type Journal Article
    ZDB-ID 49157-3
    ISSN 1538-0254 ; 0739-1102
    ISSN (online) 1538-0254
    ISSN 0739-1102
    DOI 10.1080/07391102.2023.2209650
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  9. Article ; Online: Molecular modelling studies of substituted indole derivatives as novel influenza a virus inhibitors.

    Abdullahi, Mustapha / Uzairu, Adamu / Shallangwa, Gideon Adamu / Mamza, Paul Andrew / Ibrahim, Muhammad Tukur / Chandra, Anshuman / Goel, Vijay Kumar

    Journal of biomolecular structure & dynamics

    2023  , Page(s) 1–20

    Abstract: The emergence of drug-resistant strains motivate researchers to find new innovative anti-IAV candidates with a different mode of action. In this work, molecular modelling strategies, such as 2D-QSAR, 3D-QSAR, molecular docking, molecular dynamics, FMOs, ... ...

    Abstract The emergence of drug-resistant strains motivate researchers to find new innovative anti-IAV candidates with a different mode of action. In this work, molecular modelling strategies, such as 2D-QSAR, 3D-QSAR, molecular docking, molecular dynamics, FMOs, and ADMET were applied to some substituted indoles as IAV inhibitors. The best-developed 2D-QSAR models, MLR (
    Language English
    Publishing date 2023-11-15
    Publishing country England
    Document type Journal Article
    ZDB-ID 49157-3
    ISSN 1538-0254 ; 0739-1102
    ISSN (online) 1538-0254
    ISSN 0739-1102
    DOI 10.1080/07391102.2023.2280735
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  10. Article ; Online: Identification of potential inhibitors of SARS-COV-2 endoribonuclease (EndoU) from FDA approved drugs: a drug repurposing approach to find therapeutics for COVID-19.

    Chandra, Anshuman / Gurjar, Vaishali / Qamar, Imteyaz / Singh, Nagendra

    Journal of biomolecular structure & dynamics

    2020  Volume 39, Issue 12, Page(s) 4201–4211

    Abstract: SARS-CoV-2 is causative agent of COVID-19, which is responsible for severe social and economic disruption globally. Lack of vaccine or antiviral drug with clinical efficacy suggested that drug repurposing approach may provide a quick therapeutic solution ...

    Abstract SARS-CoV-2 is causative agent of COVID-19, which is responsible for severe social and economic disruption globally. Lack of vaccine or antiviral drug with clinical efficacy suggested that drug repurposing approach may provide a quick therapeutic solution to COVID-19. Nonstructural protein-15 (NSP15) encodes for an uridylate-specific endoribonuclease (EndoU) enzyme, essential for virus life cycle and an attractive target for drug development. We have performed
    MeSH term(s) Antiviral Agents ; COVID-19 ; Drug Repositioning ; Endoribonucleases ; Humans ; Molecular Docking Simulation ; Pharmaceutical Preparations ; SARS-CoV-2
    Chemical Substances Antiviral Agents ; Pharmaceutical Preparations ; Endoribonucleases (EC 3.1.-)
    Keywords covid19
    Language English
    Publishing date 2020-06-09
    Publishing country England
    Document type Journal Article ; Research Support, Non-U.S. Gov't
    ZDB-ID 49157-3
    ISSN 1538-0254 ; 0739-1102
    ISSN (online) 1538-0254
    ISSN 0739-1102
    DOI 10.1080/07391102.2020.1775127
    Database MEDical Literature Analysis and Retrieval System OnLINE

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