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Structure-based screening and validation of bioactive compounds as Zika virus methyltransferase (MTase) inhibitors through first-principle density functional theory, classical molecular simulation and QM/MM affinity estimation
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TLDR
A new drug molecule, having strong interactions on the active site of MTase, is suggested for the antiviral drug development against ZIKV infection.Abstract:
Recent Zika virus (ZIKV) outbreak and association with human diseases such as neurological disorders have raised global health concerns. However, in the absence of an approved anti-ZIKV drug has ge...read more
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Structure-Based Identification of Natural Products as SARS-CoV-2 M pro Antagonist from Echinacea angustifolia Using Computational Approaches.
Shiv Bharadwaj,Sherif A. El-Kafrawy,Thamir A. Alandijany,Leena H. Bajrai,Altaf Ahmad Shah,Amit Dubey,Amaresh Kumar Sahoo,Umesh Yadava,Mohammad Amjad Kamal,Esam I. Azhar,Sang Gu Kang,Vivek Dhar Dwivedi +11 more
TL;DR: In this article, the authors carried out a structure-based screening of natural products from Echinacea angustifolia, commonly used to prevent cold and other microbial respiratory infections, targeting SARS-CoV-2 Mpro.
Journal ArticleDOI
Mechanistic insights into the Japanese encephalitis virus RNA dependent RNA polymerase protein inhibition by bioflavonoids from Azadirachta indica.
Vivek Dhar Dwivedi,Ankita Singh,Sherif Aly El-Kafraway,Thamir A. Alandijany,Arwa A. Faizo,Leena H. Bajrai,Mohammad Amjad Kamal,Mohammad Amjad Kamal,Esam I. Azhar +8 more
TL;DR: In this article, the crystal structure of Japanese encephalitis (JE) virus and bioflavonoids reported in Azadirachta indica were retrieved from specific databases.
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Synthesis, docking, and biological investigations of new coumarin-piperazine hybrids as potential antibacterial and anticancer agents
K. B. Patel,Sudipta Mukherjee,H Bhatt,Dhanji P. Rajani,Iqrar Ahmad,Harun M. Patel,Premlata Kumari +6 more
TL;DR: In this paper , the 4-bromopropoxycoumarin derivatives were synthesized from m-cresol and malonic acid and evaluated for their antibacterial and anticancer activity.
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Inhibitory insights of strawberry (Fragaria × ananassa var. Seolhyang) root extract on tyrosinase activity using computational and in vitro analysis.
TL;DR: In vitro functional assays support in silico predicted results in terms of substantial cytoprotective and cellular antioxidant potential in Raw 264 and non-significant toxicity in zebrafish and can be used in medicinal or cosmetic applications.
Journal ArticleDOI
Computational and In Vitro Investigation of (-)-Epicatechin and Proanthocyanidin B2 as Inhibitors of Human Matrix Metalloproteinase 1.
TL;DR: Findings support (-)-epicatechin as a comparatively strong inhibitor of human MMP-1 with considerable drug-likeness against proanthocyanidin B2 in reference to epigallocatechin gallate.
References
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Extra Precision Glide: Docking and Scoring Incorporating a Model of Hydrophobic Enclosure for Protein-Ligand Complexes
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Journal ArticleDOI
The OPLS [optimized potentials for liquid simulations] potential functions for proteins, energy minimizations for crystals of cyclic peptides and crambin.
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