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  1. Article ; Online: Evaluation of the inhibitory potential of Valproic acid against histone deacetylase of

    Prasanna, Pragya / Joshi, Tanuja / Pant, Manish / Pundir, Hemlata / Chandra, Subhash

    Journal of biomolecular structure & dynamics

    2022  Volume 41, Issue 12, Page(s) 5447–5464

    Abstract: Valproic acid (VA) is a proven inhibitor of human histone deacetylases (HDACs). The homogenous HDAC has been associated with all major human parasitic pathogens and hence, it has been considered an attractive drug target for anti-leishmanial therapy. To ... ...

    Abstract Valproic acid (VA) is a proven inhibitor of human histone deacetylases (HDACs). The homogenous HDAC has been associated with all major human parasitic pathogens and hence, it has been considered an attractive drug target for anti-leishmanial therapy. To assist in drug design endeavors for HDACs, an in-
    MeSH term(s) Humans ; Leishmania donovani ; Valproic Acid/pharmacology ; Histone Deacetylases ; Ligands ; Antiprotozoal Agents/pharmacology ; Antiprotozoal Agents/chemistry
    Chemical Substances Valproic Acid (614OI1Z5WI) ; Histone Deacetylases (EC 3.5.1.98) ; Ligands ; Antiprotozoal Agents
    Language English
    Publishing date 2022-06-15
    Publishing country England
    Document type Journal Article
    ZDB-ID 49157-3
    ISSN 1538-0254 ; 0739-1102
    ISSN (online) 1538-0254
    ISSN 0739-1102
    DOI 10.1080/07391102.2022.2087103
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  2. Article ; Online: Deep-learning based repurposing of FDA-approved drugs against

    Joshi, Tanuja / Pundir, Hemlata / Chandra, Subhash

    Journal of biomolecular structure & dynamics

    2021  Volume 40, Issue 18, Page(s) 8420–8436

    Abstract: ... Candida ... ...

    Abstract Candida albicans
    MeSH term(s) Aminopyridines ; Antifungal Agents/chemistry ; Antifungal Agents/pharmacology ; Benzodioxoles ; Candida albicans ; Candidiasis/drug therapy ; Cyclopropanes ; Deep Learning ; Drug Approval ; Drug Repositioning ; Folic Acid Antagonists/pharmacology ; Folic Acid Antagonists/therapeutic use ; Humans ; Lactams, Macrocyclic ; Molecular Docking Simulation ; Molecular Dynamics Simulation ; Proline/analogs & derivatives ; Rifampin/pharmacology ; Rifampin/therapeutic use ; Sulfonamides ; Tetrahydrofolate Dehydrogenase/metabolism ; United States ; United States Food and Drug Administration
    Chemical Substances Aminopyridines ; Antifungal Agents ; Benzodioxoles ; Cyclopropanes ; Folic Acid Antagonists ; Lactams, Macrocyclic ; Sulfonamides ; Proline (9DLQ4CIU6V) ; Tetrahydrofolate Dehydrogenase (EC 1.5.1.3) ; lumacaftor (EGP8L81APK) ; paritaprevir (OU2YM37K86) ; Rifampin (VJT6J7R4TR)
    Language English
    Publishing date 2021-04-21
    Publishing country England
    Document type Journal Article
    ZDB-ID 49157-3
    ISSN 1538-0254 ; 0739-1102
    ISSN (online) 1538-0254
    ISSN 0739-1102
    DOI 10.1080/07391102.2021.1911851
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  3. Article ; Online: Identification of Berbamine, Oxyacanthine and Rutin from Berberis asiatica as anti-SARS-CoV-2 compounds: An in silico study.

    Joshi, Tanuja / Bhat, Sunaullah / Pundir, Hemlata / Chandra, Subhash

    Journal of molecular graphics & modelling

    2021  Volume 109, Page(s) 108028

    Abstract: Owing to the shortage of specific medicines, the global pandemic of COVID-19 caused by SARS-CoV-2 has been the greatest challenge for the science community. Researchers from all over the world developed some drugs which failed to completely suppress the ... ...

    Abstract Owing to the shortage of specific medicines, the global pandemic of COVID-19 caused by SARS-CoV-2 has been the greatest challenge for the science community. Researchers from all over the world developed some drugs which failed to completely suppress the contiguous disease. SARS-CoV-2 main protease (Mpro), an important component in viral pathogenesis, is considered as a prospective drug target to stop SARS-CoV-2 infection. Since identification of phytochemicals with anti-Mpro activity has been carried out to develop the potential drugs against SARS-CoV-2. Therefore, the present study was conducted to screen phytochemicals of Berberis asiatica for anti-SARS-CoV-2 activity. Through text mining, thirty phytochemicals were reported from B. asiatica, of which, three phytochemicals (Berbamine, Oxyacanthine, and Rutin) show high affinity with the SARS-CoV-2 Mpro and exhibited favorable intermolecular interactions with the catalytic residues (His41 and Cys145) and other essential residues. The molecular dynamics simulation showed that Mpro-phytochemical complexes are more stable, less fluctuating, more compact, and moderately extended than the Mpro-X77 (Reference) complex. The number of H-bonds and MMPBSA results also demonstrates that Berbamine, Oxyacanthine, and Rutin are potent Mpro inhibitors having free energy of -20.79, -33.35, and -31.12 kcal mol
    MeSH term(s) Benzylisoquinolines ; Berberis ; COVID-19 ; Humans ; Isoquinolines ; Molecular Docking Simulation ; Molecular Dynamics Simulation ; Protease Inhibitors ; Rutin ; SARS-CoV-2
    Chemical Substances Benzylisoquinolines ; Isoquinolines ; Protease Inhibitors ; oxyacanthine (5BD0KNF4AT) ; Rutin (5G06TVY3R7) ; berbamine (V5KM4XJ0WM)
    Language English
    Publishing date 2021-10-11
    Publishing country United States
    Document type Journal Article
    ZDB-ID 1396450-1
    ISSN 1873-4243 ; 1093-3263
    ISSN (online) 1873-4243
    ISSN 1093-3263
    DOI 10.1016/j.jmgm.2021.108028
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  4. Article ; Online: In silico

    Joshi, Tanuja / Joshi, Tushar / Sharma, Priyanka / Pundir, Hemlata / Chandra, Subhash

    Journal of biomolecular structure & dynamics

    2020  Volume 39, Issue 13, Page(s) 4816–4834

    Abstract: Isocitrate Lyase (ICL) is a crucial enzyme involved in the Glyoxylate pathway, essential for the virulence of several fungal pathogens ... ...

    Abstract Isocitrate Lyase (ICL) is a crucial enzyme involved in the Glyoxylate pathway, essential for the virulence of several fungal pathogens including
    MeSH term(s) Fungicides, Industrial/pharmacology ; Fusarium/metabolism ; Isocitrate Lyase/metabolism ; Melia azedarach/metabolism ; Molecular Docking Simulation ; Molecular Dynamics Simulation
    Chemical Substances Fungicides, Industrial ; Isocitrate Lyase (EC 4.1.3.1)
    Language English
    Publishing date 2020-06-22
    Publishing country England
    Document type Journal Article
    ZDB-ID 49157-3
    ISSN 1538-0254 ; 0739-1102
    ISSN (online) 1538-0254
    ISSN 0739-1102
    DOI 10.1080/07391102.2020.1780941
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  5. Article ; Online: Identification of essential oil phytocompounds as natural inhibitors of Odorant-binding protein to prevent malaria through

    Pundir, Hemlata / Pant, Manish / Joshi, Tanuja / Bhat, Sunaullah / Pathak, Ramanand / Bajpai, Atal Bihari / Chandra, Subhash / Tamta, Sushma

    Journal of biomolecular structure & dynamics

    2022  Volume 41, Issue 17, Page(s) 8323–8333

    Abstract: Malaria predominantly affects millions annually in the African and Asian tropical and subtropical countries. With no effective vaccine, malaria prevention is exclusively dependent on preventing human-vector interaction. ...

    Abstract Malaria predominantly affects millions annually in the African and Asian tropical and subtropical countries. With no effective vaccine, malaria prevention is exclusively dependent on preventing human-vector interaction.
    Language English
    Publishing date 2022-10-10
    Publishing country England
    Document type Journal Article
    ZDB-ID 49157-3
    ISSN 1538-0254 ; 0739-1102
    ISSN (online) 1538-0254
    ISSN 0739-1102
    DOI 10.1080/07391102.2022.2132419
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  6. Article ; Online: Identification of SARS-CoV-2 RNA dependent RNA polymerase inhibitors using pharmacophore modelling, molecular docking and molecular dynamics simulation approaches.

    Pundir, Hemlata / Joshi, Tanuja / Pant, Manish / Bhat, Sunaullah / Pandey, Jyoti / Chandra, Subhash / Tamta, Sushma

    Journal of biomolecular structure & dynamics

    2021  Volume 40, Issue 24, Page(s) 13366–13377

    Abstract: The RNA-dependent RNA polymerase (RdRp) is one of the crucial enzymes in severe acute respiratory syndrome Coronavirus-2 (SARS-CoV-2) catalysing the replication of RNA, therefore acts as a potential target for antiviral drug design. The fixation of a ... ...

    Abstract The RNA-dependent RNA polymerase (RdRp) is one of the crucial enzymes in severe acute respiratory syndrome Coronavirus-2 (SARS-CoV-2) catalysing the replication of RNA, therefore acts as a potential target for antiviral drug design. The fixation of a ligand in the active site of RdRp may alter the SARS-CoV-2 life cycle. Present work aimed at identifying novel inhibitors of the SARS-CoV-2 RdRp enzyme by performing pharmacophore-based virtual screening, molecular docking and molecular dynamics simulation (MDS). Initially, the pharmacophore model of SARS-CoV-2 RdRp was constructed and the resulting model was used to screen compounds from ChEMBL, ZINC and PubChem databases. During the investigation, 180 compounds were screened using the above model and subjected to molecular docking with RdRp. Two compounds viz. ChEMBL1276156 and PubChem135548348 showed a strong binding affinity with RdRp than its standard inhibitor, Remdesivir. Toxicity prediction of these two compounds reveals their non-toxic nature. These compounds were further subjected to MDS for 100 ns to check their stability after binding with RdRp. The MDS of RdRp-ChEMBL1276156 and RdRp-PubChem135548348 complexes show enhanced stability in comparison to the RdRp-Remdesivir complex. The average interaction energy calculated after 100 ns of MDS was -146.56 and -172.68 KJ mol
    MeSH term(s) Humans ; Molecular Docking Simulation ; COVID-19 ; Molecular Dynamics Simulation ; Pharmacophore ; RNA, Viral ; SARS-CoV-2 ; RNA-Dependent RNA Polymerase ; Antiviral Agents/pharmacology
    Chemical Substances RNA, Viral ; RNA-Dependent RNA Polymerase (EC 2.7.7.48) ; Antiviral Agents
    Language English
    Publishing date 2021-10-12
    Publishing country England
    Document type Journal Article
    ZDB-ID 49157-3
    ISSN 1538-0254 ; 0739-1102
    ISSN (online) 1538-0254
    ISSN 0739-1102
    DOI 10.1080/07391102.2021.1987329
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  7. Article ; Online: Molecular basis for the repurposing of histamine H2-receptor antagonist to treat COVID-19.

    Ishola, Ahmed A / Joshi, Tanuja / Abdulai, Suliat I / Tijjani, Habibu / Pundir, Hemlata / Chandra, Subhash

    Journal of biomolecular structure & dynamics

    2021  Volume 40, Issue 13, Page(s) 5785–5802

    Abstract: With the world threatened by a second surge in the number of Coronavirus cases, there is an urgent need for the development of effective treatment for the novel coronavirus (COVID-19). Recently, global attention has turned to preliminary reports on the ... ...

    Abstract With the world threatened by a second surge in the number of Coronavirus cases, there is an urgent need for the development of effective treatment for the novel coronavirus (COVID-19). Recently, global attention has turned to preliminary reports on the promising anti-COVID-19 effect of histamine H2-receptor antagonists (H2RAs), most especially Famotidine. Therefore, this study was designed to exploit a possible molecular basis for the efficacy of H2RAs against coronavirus. Molecular docking was performed between four H2RAs, Cimetidine, Famotidine, Nizatidine, Ranitidine, and three non-structural proteins viz. NSP3, NSP7/8 complex, and NSP9. Thereafter, a 100 ns molecular dynamics simulation was carried out with the most outstanding ligands to determine the stability. Thereafter, Famotidine and Cimetidine were subjected to gene target prediction analysis using HitPickV2 and eXpression2Kinases server to determine the possible network of genes associated with their anti-COVID activities. Results obtained from molecular docking showed the superiority of Famotidine and Cimetidine compared to other H2RAs with a higher binding affinity to all selected targets. Molecular dynamic simulation and MMPBSA results revealed that Famotidine as well as Cimetidine bind to non-structural proteins more efficiently with high stability over 100 ns. Results obtained suggest that Famotidine and Cimetidine could be a viable option to treat COVID-19 with a mechanism of action that involves the inhibition of viral replication through the inhibition of non-structural proteins. Therefore, Famotidineand Cimetidine qualify for further study as a potential treatment for COVID-19.
    MeSH term(s) Cimetidine/pharmacology ; Famotidine/pharmacology ; Histamine ; Histamine H2 Antagonists/pharmacology ; Humans ; Molecular Docking Simulation ; COVID-19 Drug Treatment
    Chemical Substances Histamine H2 Antagonists ; Famotidine (5QZO15J2Z8) ; Cimetidine (80061L1WGD) ; Histamine (820484N8I3)
    Language English
    Publishing date 2021-01-25
    Publishing country England
    Document type Journal Article
    ZDB-ID 49157-3
    ISSN 1538-0254 ; 0739-1102
    ISSN (online) 1538-0254
    ISSN 0739-1102
    DOI 10.1080/07391102.2021.1873191
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  8. Article ; Online: Predictive modeling by deep learning, virtual screening and molecular dynamics study of natural compounds against SARS-CoV-2 main protease.

    Joshi, Tanuja / Joshi, Tushar / Pundir, Hemlata / Sharma, Priyanka / Mathpal, Shalini / Chandra, Subhash

    Journal of biomolecular structure & dynamics

    2020  Volume 39, Issue 17, Page(s) 6728–6746

    Abstract: The whole world is facing a great challenging time due to Coronavirus disease (COVID-19) caused by SARS-CoV-2. Globally, more than 14.6 M people have been diagnosed and more than 595 K deaths are reported. Currently, no effective vaccine or drugs are ... ...

    Abstract The whole world is facing a great challenging time due to Coronavirus disease (COVID-19) caused by SARS-CoV-2. Globally, more than 14.6 M people have been diagnosed and more than 595 K deaths are reported. Currently, no effective vaccine or drugs are available to combat COVID-19. Therefore, the whole world is looking for new drug candidates that can treat the COVID-19. In this study, we conducted a virtual screening of natural compounds using a deep-learning method. A deep-learning algorithm was used for the predictive modeling of a CHEMBL3927 dataset of inhibitors of Main protease (Mpro). Several predictive models were developed and evaluated based on R
    MeSH term(s) COVID-19 ; Deep Learning ; Humans ; Molecular Docking Simulation ; Molecular Dynamics Simulation ; Peptide Hydrolases ; Protease Inhibitors/pharmacology ; SARS-CoV-2
    Chemical Substances Protease Inhibitors ; Peptide Hydrolases (EC 3.4.-)
    Keywords covid19
    Language English
    Publishing date 2020-08-05
    Publishing country England
    Document type Journal Article
    ZDB-ID 49157-3
    ISSN 1538-0254 ; 0739-1102
    ISSN (online) 1538-0254
    ISSN 0739-1102
    DOI 10.1080/07391102.2020.1802341
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  9. Article ; Online: Using Chou's 5-steps rule to study pharmacophore-based virtual screening of SARS-CoV-2 Mpro inhibitors.

    Pundir, Hemlata / Joshi, Tanuja / Joshi, Tushar / Sharma, Priyanka / Mathpal, Shalini / Chandra, Subhash / Tamta, Sushma

    Molecular diversity

    2020  Volume 25, Issue 3, Page(s) 1731–1744

    Abstract: Recently emerged SARS-CoV-2 is the cause of the ongoing outbreak of COVID-19. It is responsible for the deaths of millions of people and has caused global economic and social disruption. The numbers of COVID-19 cases are increasing exponentially across ... ...

    Abstract Recently emerged SARS-CoV-2 is the cause of the ongoing outbreak of COVID-19. It is responsible for the deaths of millions of people and has caused global economic and social disruption. The numbers of COVID-19 cases are increasing exponentially across the world. Control of this pandemic disease is challenging because there is no effective drug or vaccine available against this virus and this situation demands an urgent need for the development of anti-SARS-CoV-2 potential medicines. In this regard, the main protease (Mpro) has emerged as an essential drug target as it plays a vital role in virus replication and transcription. In this research, we have identified two novel potent inhibitors of the Mpro (PubChem3408741 and PubChem4167619) from PubChem database by pharmacophore-based high-throughput virtual screening. The molecular docking, toxicity, and pharmacophore analysis indicate that these compounds may act as potential anti-viral candidates. The molecular dynamic simulation along with the binding free energy calculation by MMPBSA showed that these compounds bind to Mpro enzyme with high stability over 50 ns. Our results showed that two compounds: PubChem3408741 and PubChem4167619 had the binding free energy of - 94.02 kJ mol
    MeSH term(s) Coronavirus 3C Proteases/antagonists & inhibitors ; Coronavirus 3C Proteases/chemistry ; Coronavirus 3C Proteases/metabolism ; Drug Evaluation, Preclinical ; Molecular Docking Simulation ; Protease Inhibitors/chemistry ; Protease Inhibitors/metabolism ; Protease Inhibitors/pharmacology ; Protein Conformation ; SARS-CoV-2/drug effects ; SARS-CoV-2/enzymology ; Thermodynamics ; User-Computer Interface
    Chemical Substances Protease Inhibitors ; Coronavirus 3C Proteases (EC 3.4.22.28)
    Keywords covid19
    Language English
    Publishing date 2020-10-20
    Publishing country Netherlands
    Document type Journal Article
    ZDB-ID 1376507-3
    ISSN 1573-501X ; 1381-1991
    ISSN (online) 1573-501X
    ISSN 1381-1991
    DOI 10.1007/s11030-020-10148-5
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  10. Article ; Online: A dynamic simulation study of FDA drug from zinc database against COVID-19 main protease receptor.

    Mathpal, Shalini / Joshi, Tushar / Sharma, Priyanka / Joshi, Tanuja / Pundir, Hemlata / Pande, Veena / Chandra, Subhash

    Journal of biomolecular structure & dynamics

    2020  Volume 40, Issue 3, Page(s) 1084–1100

    Abstract: The sudden outbreak of COVID-19 has been responsible for several deaths across the globe. Due to its high contagious nature, it spreads from one human to another very quickly. Now it becomes a global public health threat with no approved treatments. In ... ...

    Abstract The sudden outbreak of COVID-19 has been responsible for several deaths across the globe. Due to its high contagious nature, it spreads from one human to another very quickly. Now it becomes a global public health threat with no approved treatments. In silico techniques can accelerate the drug development process. Our research aimed to identify the novel drugs for inhibition of Main protease (Mpro) enzyme of COVID-19 by performing in silico approach. In this context, a library consisting of 3180 FDA-approved drugs from 'the ZINC database' was used to identify novel drug candidates against 'the Mpro' of SARS-CoV-2. Initially, the top 10 drugs out of 3180 drugs were selected by molecular docking according to their binding score. Among 10 selected drugs; seven drugs that showed binding with Mpro enzyme residue Glu166 were subjected to100 ns Molecular dynamics (MD) simulation. Out of seven compounds, four namely, ZINC03831201, ZINC08101052, ZINC01482077, and ZINC03830817 were found significant based on MD simulation results. Furthermore, RMSD, RMSF, RG, SASA, PCA, MMPBSA (for last 40 ns) were calculated for the 100 ns trajectory period. Currently, the world needs potent drugs in a short period and this work suggests that these four drugs could be used as novel drugs against COVID-19 and it also provides new lead compounds for further in vitro, in vivo, and ongoing clinical studies against SARS-CoV-2.Communicated by Ramaswamy H. Sarma.
    MeSH term(s) COVID-19 ; Humans ; Molecular Docking Simulation ; Peptide Hydrolases ; Pharmaceutical Preparations ; SARS-CoV-2 ; Zinc
    Chemical Substances Pharmaceutical Preparations ; Peptide Hydrolases (EC 3.4.-) ; Zinc (J41CSQ7QDS)
    Keywords covid19
    Language English
    Publishing date 2020-09-17
    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 10.1080/07391102.2020.1821785
    Database MEDical Literature Analysis and Retrieval System OnLINE

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