Attenuation of Lipopolysaccharide-Induced Inflammatory Responses through Inhibition of the NF-κB Pathway and the Increased NRF2 Level by a Flavonol-Enriched n-Butanol …

KIR Notarte, MTJ Quimque, IT Macaranas, A Khan… - ACS …, 2023 - ACS Publications
Pathologic hyperreactive inflammatory responses occur when there is excessive activation
of a proinflammatory NF-κB pathway and a reduced cytoprotective NRF2 cascade. The …

Structure-based design of promising natural products to inhibit thymidylate kinase from Monkeypox virus and validation using free energy calculations

A Khan, S Adil, HA Qudsia, Y Waheed… - Computers in Biology …, 2023 - Elsevier
Monkeypox (MPXV) is a globally growing public health concern with 80,328 active cases
and 53 deaths have been reported. No specific vaccine or drug is available for the treatment …

Discovery of Isojacareubin as a covalent inhibitor of SARS‐CoV‐2 main protease using structural and experimental approaches

A Khan, W Heng, K Imran, G Zhu, J Ji… - Journal of Medical …, 2023 - Wiley Online Library
The ongoing pandemic with the emergence of immune evasion potential and, particularly,
the current omicron subvariants intensified the situation further. Although vaccines are …

Exploring the Traditional Chinese Medicine (TCM) database chemical space to target I7L protease from monkeypox virus using molecular screening and simulation …

A Khan, M Shahab, F Nasir, Y Waheed… - SAR and QSAR in …, 2023 - Taylor & Francis
In the current study, we used molecular screening and simulation approaches to target I7L
protease from monkeypox virus (mpox) from the Traditional Chinese Medicines (TCM) …

Computational screening of natural products to identify potential inhibitors for human neuropilin-1 (NRP1) receptor to abrogate the binding of SARS-CoV-2 and host …

A Karkashan, R Attar - Journal of Biomolecular Structure and …, 2023 - Taylor & Francis
Recently, a new variant B. 1.1. 529 or Omicron variant and its sub-variants (BA2. 75, BA. 5)
of SARS-CoV-2 (Severe acute respiratory virus 2) have been reported with a larger number …

[HTML][HTML] Pharmacotherapeutic potential of natural products to target the SARS-CoV-2 PLpro using molecular screening and simulation approaches

AM Sayaf, H Ahmad, MA Aslam, SA Ghani… - Applied Biochemistry …, 2023 - Springer
Because of the essential role of PLpro in the regulation of replication and dysregulation of
the host immune sensing, it is considered a therapeutic target for novel drug development …

Fe3O4@SiO2@(CH2)3N+H3HCOO- Nanoparticles: A Novel and Heterogeneous Nanocatalyst for Preparation of New (Methylsulfonyl)Benzopyranophenazin-3 …

F Shirzaei, HR Shaterian - Polycyclic Aromatic Compounds, 2023 - Taylor & Francis
An efficient synthesis of new (methylsulfonyl) benzopyranophenazin-3-amines via the
condensation of 2-hydroxynaphthoquinone, 1, 2-phenylenediamine …

Deciphering the mechanism of resistance by novel double mutations in pncA in Mycobacterium tuberculosis using protein structural graphs (PSG) and structural …

FM Alshabrmi, EA Alatawi - Computers in Biology and Medicine, 2023 - Elsevier
The evolution of MDR and XDR-TB is a growing concern and public health safety threat
around the world. Gene mutations are the prime cause of drug resistance in tuberculosis …