Journal ArticleDOI
Extensive immunoinformatics study for the prediction of novel peptide-based epitope vaccine with docking confirmation against envelope protein of Chikungunya virus: a computational biology approach
Syed Shahariar Bappy,Sorna Sultana,Juthi Adhikari,Shafi Mahmud,Md. Arif Khan,K. M. Kaderi Kibria,Md. Masuder Rahman,Abu Zaffar Shibly +7 more
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TLDR
Chikungunya virus (CHIKV) instigating Chikunguna fever is a global infective menace resulting in high fever, weakened joint-muscle pain, and brain inflammation as discussed by the authors.Abstract:
Chikungunya virus (CHIKV) instigating Chikungunya fever is a global infective menace resulting in high fever, weakened joint-muscle pain, and brain inflammation. Inaccessibility and unavailability ...read more
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Efficacy of Phytochemicals Derived from Avicennia officinalis for the Management of COVID-19: A Combined In Silico and Biochemical Study.
Shafi Mahmud,Gobindo Kumar Paul,Mirola Afroze,Shirmin Islam,Swagota Briti Ray Gupt,Mamudul Hasan Razu,Suvro Biswas,Shahriar Zaman,Salah Uddin,Mala Khan,Nunzio Antonio Cacciola,Talha Bin Emran,Abu Saleh,Raffaele Capasso,Jesus Simal-Gandara +14 more
TL;DR: In this article, the authors examined phytochemicals extracted from Avicennia officinalis and evaluated their potential effects against the main protease of SARS-CoV-2.
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Plant-Based Phytochemical Screening by Targeting Main Protease of SARS-CoV-2 to Design Effective Potent Inhibitors
Shafi Mahmud,Suvro Biswas,Gobindo Kumar Paul,Mohasana Akter Mita,Maria Meha Promi,Shamima Afrose,Md. Robiul Hasan,Shahriar Zaman,Md. Salah Uddin,Kuldeep Dhama,Talha Bin Emran,Md. Abu Saleh,Jesus Simal-Gandara +12 more
TL;DR: A molecular docking program was used to screen the top three candidate compounds: epicatechin-3-O-gallate, psi-taraxasterol, and catechin gallate as mentioned in this paper.
Journal ArticleDOI
Antiviral peptides against the main protease of SARS-CoV-2: A molecular docking and dynamics study
Shafi Mahmud,Suvro Biswas,Gobindo Kumar Paul,Mohasana Akter Mita,Shamima Afrose,Md. Robiul Hasan,Mst Sharmin Sultana Shimu,Mohammad Abu Raihan Uddin,Md. Salah Uddin,Shahriar Zaman,K. M. Kaderi Kibria,Md. Arif Khan,Talha Bin Emran,Md. Abu Saleh +13 more
TL;DR: In this paper, the authors obtained antiviral peptides obtained from the data repository of antimicrobial peptides (DRAMP) and screened their predicted tertiary structures for the ability to inhibit the main protease of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) using multiple combinatorial docking programs, including PatchDock, FireDock and ClusPro.
Journal ArticleDOI
Comparative molecular investigation of the potential inhibitors against SARS-CoV-2 main protease: a molecular docking study.
Arif Khan,Shafi Mahmud,A. S. M. Rubayet Ul Alam,Ekhtiar Rahman,Firoz Ahmed,Mohammed Rahmatullah +5 more
TL;DR: The overall prediction findings indicate that Epirubicin, Vapreotida, and Saquinavir may inhibit COVID-19 by synergistic interactions in the active cavity and those results can pave the way in drug discovery although it has to be further validated by in-vitro and in- vivo investigations.
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Designing a multi-epitope vaccine candidate to combat MERS-CoV by employing an immunoinformatics approach.
Shafi Mahmud,Oliullah Rafi,Gobindo Kumar Paul,Maria Meha Promi,Mst Sharmin Sultana Shimu,Suvro Biswas,Talha Bin Emran,Kuldeep Dhama,Salem A. Alyami,Mohammad Ali Moni,Abu Saleh +10 more
TL;DR: In this article, a poly-epitope vaccine for the Middle East respiratory syndrome coronavirus (MERS-CoV), which causes severe respiratory disease, was designed using immunoinformatics and computational approaches.
References
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Journal ArticleDOI
Antiviral Perspectives for Chikungunya Virus
Deepti Parashar,Sarah S. Cherian +1 more
TL;DR: The different perspectives for chikungunya treatment and the effectiveness of these treatment regimens are explored and the scope for future directions are discussed.
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Chikungunya virus: host pathogen interaction
TL;DR: The CHIKV organization, replication, epidemiology, clinical manifestations and pathogenesis with emphasis on the arthralgia is summarized, which primarily affects the small joints of the wrists and fingers along with the large joints like shoulders and knees.
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Structure, dynamics and interaction with kinase targets: computer simulations of calmodulin
TL;DR: Simulation results provide interesting insights into calmodulin binding to its kinase targets and the flexibility of the protein may explain the fact that CaM is able to bind many different targets.
Journal ArticleDOI
Resurgence of chikungunya.
Harold Townson,Michael B. Nathan +1 more
TL;DR: Over the past 30 years international trade has resulted in the spread of A. albopictus from its original range in Asia, to all continents but Antarctica, thereby extending the geographic area over which transmission can occur.
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Molecular insight into the specific binding of ADP-ribose to the nsP3 macro domains of chikungunya and venezuelan equine encephalitis viruses: Molecular dynamics simulations and free energy calculations
Thanyada Rungrotmongkol,Nadtanet Nunthaboot,Maturos Malaisree,Nopporn Kaiyawet,Pathumwadee Yotmanee,Arthitaya Meeprasert,Supot Hannongbua +6 more
TL;DR: Molecular dynamics simulations were applied to understand the fundamental basis of the particular interactions between the ADP-ribose bound to the nsP3 amino acid residues at the binding site, and provide useful information to further assist in drug design and development for these two important viruses.