Current trends in computer aided drug design and a highlight of drugs discovered via computational techniques: A review
VT Sabe, T Ntombela, LA Jhamba… - European Journal of …, 2021 - Elsevier
Computer-aided drug design (CADD) is one of the pivotal approaches to contemporary pre-
clinical drug discovery, and various computational techniques and software programs are …
clinical drug discovery, and various computational techniques and software programs are …
The SARS-CoV-2 nucleocapsid protein: its role in the viral life cycle, structure and functions, and use as a potential target in the development of vaccines and …
W Wu, Y Cheng, H Zhou, C Sun, S Zhang - Virology journal, 2023 - Springer
Abstract Coronavirus disease 2019 (COVID-19) continues to take a heavy toll on personal
health, healthcare systems, and economies around the globe. Scientists are expending …
health, healthcare systems, and economies around the globe. Scientists are expending …
Structural-based virtual screening and identification of novel potent antimicrobial compounds against YsxC of Staphylococcus aureus
Ribosome biogenesis GTP-binding (YsxC) is a GTPase, an essential protein involved in
ribosomal assembly and protein synthesis in Staphylococcus aureus. In the current study …
ribosomal assembly and protein synthesis in Staphylococcus aureus. In the current study …
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 …
Structure-Based Identification of Potential Drugs Against FmtA of Staphylococcus aureus: Virtual Screening, Molecular Dynamics, MM-GBSA, and QM/MM
Staphylococcus aureus is resistant to β-lactam antibiotics and causes several skin diseases
to life-threatening diseases. FmtA is found to be one of the main factors involved in …
to life-threatening diseases. FmtA is found to be one of the main factors involved in …
Identification of potential inhibitors for LLM of Staphylococcus aureus: structure-based pharmacophore modeling, molecular dynamics, and binding free energy …
Staphylococcus aureus causes various life-threatening diseases in humans and developed
resistance to several antibiotics. Lipophilic membrane (LLM) protein regulates bacterial lysis …
resistance to several antibiotics. Lipophilic membrane (LLM) protein regulates bacterial lysis …
In-silico functional and structural annotation of hypothetical protein from Klebsiella pneumonia: A potential drug target
Klebsiella pneumonia is known to cause several nosocomial infections in
immunocompromised patients. It has developed resistance against a broad range of …
immunocompromised patients. It has developed resistance against a broad range of …
Drug-Repurposing Approach To Combat Staphylococcus aureus: Biomolecular and Binding Interaction Study
Staphylococcus aureus is considered as one of the most widespread bacterial pathogens
and continues to be a prevalent cause of mortality and morbidity across the globe. FmtA is a …
and continues to be a prevalent cause of mortality and morbidity across the globe. FmtA is a …
Structure of dye-decolorizing peroxidase from Bacillus subtilis in complex with veratryl alcohol
Dye-decolorizing peroxidases (DyPs) are heme-containing peroxidases, which have
promising application in biodegradation of phenolic lignin compounds and in detoxification …
promising application in biodegradation of phenolic lignin compounds and in detoxification …
In vitro and in silico evaluation of new thieno [2, 3-d] pyrimidines as anti-cancer agents and apoptosis inducers targeting VEGFR-2
SA El-Metwally, AA Abuelkhir, H Elkady… - … Biology and Chemistry, 2023 - Elsevier
In this study, new thieno [2, 3-d] pyrimidine derivatives that could have potential anticancer
activity by inhibiting the VEGFR-2 receptor have been designed, synthesized, and …
activity by inhibiting the VEGFR-2 receptor have been designed, synthesized, and …