Methodology-centered review of molecular modeling, simulation, and prediction of SARS-CoV-2
Despite tremendous efforts in the past two years, our understanding of severe acute
respiratory syndrome coronavirus 2 (SARS-CoV-2), virus–host interactions, immune …
respiratory syndrome coronavirus 2 (SARS-CoV-2), virus–host interactions, immune …
The effect of various compounds on the COVID mechanisms, from chemical to molecular aspects
S Mahmoudi, MM Dehkordi, MH Asgarshamsi - Biophysical Chemistry, 2022 - Elsevier
The novel coronavirus that caused COVID-19 pandemic is SARS-CoV-2. Although various
vaccines are currently being used to prevent the disease's severe consequences, there is …
vaccines are currently being used to prevent the disease's severe consequences, there is …
[HTML][HTML] In-silico investigation of phenolic compounds from leaves of Phillyrea angustifolia L. as a potential inhibitor against the SARS-CoV-2 main protease (Mpro …
There is currently a global COVID-19 pandemic caused by the severe acute respiratory
syndrome Coronavirus-2 (SARS-CoV-2) and its variants. This highly contagious viral …
syndrome Coronavirus-2 (SARS-CoV-2) and its variants. This highly contagious viral …
Potential targets of severe acute respiratory syndrome coronavirus 2 of clinical drug fluvoxamine: docking and molecular dynamics studies to elucidate viral action
Severe acute respiratory syndrome coronavirus 2 (SARS‐CoV‐2) has continued evolving for
survival and adaptation by mutating itself into different variants of concern, including …
survival and adaptation by mutating itself into different variants of concern, including …
Exploring the potential of fluoro‐flavonoid derivatives as anti‐lung cancer agents: DFT, molecular docking, and molecular dynamics techniques
NJI Esha, ST Quayum, MZ Saif… - … Journal of Quantum …, 2024 - Wiley Online Library
The present investigation utilized in silico methodologies to explore the diverse
pharmacological activities, toxicity profiles, and chemical reactivity of a series of fluoro …
pharmacological activities, toxicity profiles, and chemical reactivity of a series of fluoro …
[HTML][HTML] Zanamivir and baloxavir combination to cure persistent influenza and coronavirus infections after hematopoietic stem cell transplant
V Euzen, A Xhaard, S Berreira-Ibraim, L Deville… - International Journal of …, 2024 - Elsevier
Objectives Immunocompromised patients may experience prolonged shedding of influenza
virus potentially leading to severe infections. Alternatives to monotherapy with …
virus potentially leading to severe infections. Alternatives to monotherapy with …
Computational Screening of Inhibitory Compounds for SARS-Cov-2 3CL Protease with a Database Consisting of Approved and Investigational Chemicals
K Miwa, Y Guo, M Hata, N Yamamoto… - Chemical and …, 2023 - jstage.jst.go.jp
Computational screening is one of the fundamental techniques in drug discovery. Each
compound in a chemical database is bound to the target protein in virtual, and candidate …
compound in a chemical database is bound to the target protein in virtual, and candidate …
Emden: A novel method integrating graph and transformer representations for predicting the effect of mutations on clinical drug response
Precision medicine based on personalized genomics provides promising strategies to
enhance the efficacy of molecular-targeted therapies. However, the clinical effectiveness of …
enhance the efficacy of molecular-targeted therapies. However, the clinical effectiveness of …
Genotyping, in silico screening and molecular dynamics simulation of SNPs of MGMT and ERCC1 gene in lung cancer patients treated with platinum-based doublet …
Lung cancer, the leading cause of death worldwide, arises from an intricate combination of
genetic and environmental factors. Genetic variations can influence the chemotherapeutic …
genetic and environmental factors. Genetic variations can influence the chemotherapeutic …
3-Chymotrypsin-like Protease (3CLpro) of SARS-CoV-2: Validation as a Molecular Target, Proposal of a Novel Catalytic Mechanism, and Inhibitors in Preclinical and …
VMF Amorim, EP Soares, ASA Ferrari, DGS Merighi… - Viruses, 2024 - mdpi.com
Proteases represent common targets in combating infectious diseases, including COVID-19.
The 3-chymotrypsin-like protease (3CLpro) is a validated molecular target for COVID-19 …
The 3-chymotrypsin-like protease (3CLpro) is a validated molecular target for COVID-19 …