An analysis based on molecular docking and molecular dynamics simulation study of bromelain as anti-SARS-CoV-2 variants

TE Tallei, Fatimawali, A Yelnetty, R Idroes… - Frontiers in …, 2021 - frontiersin.org
The rapid spread of a novel coronavirus known as SARS-CoV-2 has compelled the entire
world to seek ways to weaken this virus, prevent its spread and also eliminate it. However …

Computational peptide engineering approach for selection of the new C05 antibody-driven peptide with potency to blocking influenza a virus attachment; from in silico …

S Gholami, L Mafakher, F Fotouhi… - Journal of …, 2024 - Taylor & Francis
Antiviral drugs are currently used to prevent or treat viral infections like influenza A Virus
(IAV). Nonetheless, annual genetic mutations of influenza viruses make them resistant to …

A geometric definition of short to medium range hydrogen-mediated interactions in proteins

M Merski, J Skrzeczkowski, JK Roth, MW Górna - Molecules, 2020 - mdpi.com
We present a method to rapidly identify hydrogen-mediated interactions in proteins (eg,
hydrogen bonds, hydrogen bonds, water-mediated hydrogen bonds, salt bridges, and …

Molecular insights into the anti‐inflammatory activity of fermented pineapple juice using multimodal computational studies

TE Tallei, Fatimawali, AA Adam, D Ekatanti… - Archiv der …, 2024 - Wiley Online Library
Pineapple has been recognized for its potential to enhance health and well‐being. This
study aimed to gain molecular insights into the anti‐inflammatory properties of fermented …

Machine learning-based modulation of Ca2+-binding affinity in EF-hand proteins and comparative structural insights into site-specific cooperative binding

M Mazumder, S Kumar, D Kumar… - International Journal of …, 2023 - Elsevier
Ca 2+-binding proteins are present in almost all living organisms and different types display
different levels of binding affinities for the cation. Here, we report two new scoring schemes …

MRPC (missing regions in polypeptide chains): a knowledgebase

R Santhosh, N Bankoti, AM Padmashri… - Journal of Applied …, 2019 - journals.iucr.org
Missing regions in protein crystal structures are those regions that cannot be resolved,
mainly owing to poor electron density (if the three-dimensional structure was solved using X …

Docking based strategies for the validation of deep learning generative models-And the search for novel ligands for A2aR, JAK2, KOR AND USP7.

HV Avila - 2022 - estudogeral.uc.pt
Drug discovery is a highly time-consuming, complex, and expensive process with low
success rates. Recent estimates point out that an average of $1.8 billion and twelve years of …

NIMS: a database on nucleobase compounds and their interactions in macromolecular structures

R Santhosh, SN Satheesh, M Gurusaran… - Applied …, 2016 - journals.iucr.org
The intense exploration of nucleotide-binding protein structures has created a whirlwind in
the field of structural biology and bioinformatics. This has led to the conception and birth of …

Docking Based Strategies for the Validation of Deep Learning Generative Models: And the Search for Novel Ligands for A2aR, JAK2, KOR and USP7

H de Vasconcellos Avila - 2022 - search.proquest.com
A descoberta de medicamentos é um processo altamente demorado, complexo e caro, com
baixas taxas de sucesso. Estimativas recentes apontam que para lançar um novo …

[PDF][PDF] DIFFRACTION PRECISION INDEX OF MACROMOLECULAR STRUCTURES: A WEB BASED DATABASE

R Santhosh, E Velayudham, D Michael, N Bankoti… - 2019 - rjlbpcs.com
Diffraction Precision Index (DPI) database provides the DPI value for all the macromolecular
structures available in its archive, Protein Data Bank (PDB). It also provides the atomic …