Taming the cytokine storm: small molecule inhibitors targeting IL-6/IL-6α receptor DOI
Komal Zia, Mohammad Nur‐e‐Alam, Aftab Ahmad

et al.

Molecular Diversity, Journal Year: 2024, Volume and Issue: unknown

Published: Feb. 17, 2024

Language: Английский

Evaluation of inhibitory efficacy of plantaricin JK against NSP1 from SARS-CoV-2 by in silico methods DOI Creative Commons
Manisha Mandal, Shyamapada Mandal

Aspects of Molecular Medicine, Journal Year: 2025, Volume and Issue: unknown, P. 100080 - 100080

Published: March 1, 2025

Language: Английский

Citations

1
GC–MS fingerprinting, nutritional composition, in vitro pharmacological activities and molecular docking studies of Piper chaba from Uttarakhand region DOI
Vibha Joshi, Vishwajeet Bachhar, Shashank Shekher Mishra

et al.

3 Biotech, Journal Year: 2024, Volume and Issue: 14(6)

Published: May 17, 2024

Language: Английский

Citations

8
Integrating pan-genome and reverse vaccinology to design multi-epitope vaccine against Herpes simplex virus type-1 DOI

Aditi Roy,

Rayapadi G. Swetha,

Soumya Basu

et al.

3 Biotech, Journal Year: 2024, Volume and Issue: 14(7)

Published: June 5, 2024

Language: Английский

Citations

6
Investigating the potential of mono-chalcone compounds in targeting breast cancer receptors through network pharmacology, molecular docking, molecular dynamics simulation, antiproliferative effects, and gene expressions DOI
Noor Zafirah Ismail, Melati Khairuddean,

Mohammad Murwih Alidmat

et al.

3 Biotech, Journal Year: 2024, Volume and Issue: 14(6)

Published: May 10, 2024

Language: Английский

Citations

5
Influence of EGCG oxidation on inhibitory activity against the SARS-CoV-2 main protease DOI
Yufeng He,

Meng Hao,

Mingchuan Yang

et al.

International Journal of Biological Macromolecules, Journal Year: 2024, Volume and Issue: 274, P. 133451 - 133451

Published: June 27, 2024

Language: Английский

Citations

4
Structure-guided mutations in CDRs for enhancing the affinity of neutralizing SARS-CoV-2 nanobody DOI

Vishakha Singh,

Mandar Bhutkar,

Shweta Choudhary

et al.

Biochemical and Biophysical Research Communications, Journal Year: 2024, Volume and Issue: 734, P. 150746 - 150746

Published: Sept. 26, 2024

Language: Английский

Citations

4
Computational and in vitro evaluation of sumac-derived ©Rutan compounds towards Sars-CoV-2 Mpro inhibition DOI Creative Commons
Muzaffar Kayumov, Parthiban Marimuthu, Jamoliddin Razzokov

et al.

Frontiers in Pharmacology, Journal Year: 2025, Volume and Issue: 16

Published: Feb. 4, 2025

The emergence of the SARS-CoV-2 virus caused COVID-19 outbreak leading to a global pandemic. Natural substances started being screened for their antiviral activity by computational and in-vitro techniques. Here, we evaluated anti-SARS-CoV-2 main protease (M pro ) efficacy © Rutan, which contains five polyphenols (R5, R6, R7, R7’, R8) extracted from sumac Rhus coriaria L. We obtained three fractions after large-scale purification: fraction 1 held R5, 2 consisted R7 3 R8. In vitro results showed anti-M potential: IC 50 values R5 R8 made 42.52 µM 5.48 µM, respectively. Further, studied M -polyphenol interactions in silico analysis understand mechanistic extrapolation Rutan binding nature with . extensively incorporated series Initially, docking protocol validation, redocking co-crystal ligand GC-376* pocket was carried out. representative docked complexes were subjected long-range 500 ns molecular dynamics simulations. free energy (BFE kcal/mol) components calculated as follows: (−104.636) > R6 (−93.754) R7’ (−92.113) (−81.115) (−67.243). correspond outcomes. Furthermore, per-residue decomposition C145, E166, Q189 residues hotspot contributing maximum BFE energies. All effectively interact catalytic form stable that allow estimation inhibitory activity. Assay kit analyses revealed its have effective

Language: Английский

Citations

0
Decoding SARS‐CoV‐2 Inhibition: Insights From Molecular Dynamics Simulation of Condensed Amino Thiourea Scaffold Small Molecules DOI

Xiaoli Shen,

Hao Zhang,

Pengyin Zhang

et al.

Journal of Cellular Biochemistry, Journal Year: 2025, Volume and Issue: 126(2)

Published: Feb. 1, 2025

ABSTRACT The main protease (M pro ) of Severe Acute Respiratory Syndrome Coronavirus 2 (SARS‐CoV‐2) plays a crucial role in viral replication. In this study, the binding modes and inhibitory mechanisms eight condensed amino thiourea scaffold inhibitors M proteins were investigated using combination molecular docking, dynamics simulations, MM/PBSA free energy calculations. results indicated that para‐hydroxyl group on benzene ring at head inhibitor has decisive influence initial docking pose strength inhibitor. Additionally, position length hydrophobic side chain tail six‐membered significantly impacted final presence long ortho ring, through its interaction with P4 pocket, led to an opposite mode protein compared when it was present or without para‐side chain. Different lengths para‐substituted chains affected positioning enzyme. These different variations between protein, which turn gave rise differences capability.

Language: Английский

Citations

0
Hunting Potential SIRT2 Inhibitors Towards Cancer Treatment: Drug Repurposing, Molecular Dynamics, and Binding Energy Computations DOI
Mahmoud A. A. Ibrahim, Khlood A. A. Abdeljawaad, Alaa H. M. Abdelrahman

et al.

Biochemical and Biophysical Research Communications, Journal Year: 2025, Volume and Issue: unknown, P. 151701 - 151701

Published: March 1, 2025

Language: Английский

Citations

0
Convolidine as potent BACE1 inhibitor for Alzheimer’s disease; in-silico coupled with in-vitro assessment DOI

Anuroopa G. Nadh,

M Jitha Kunhikrishnan,

Vasanthapuram Ravi

et al.

Journal of Computer-Aided Molecular Design, Journal Year: 2025, Volume and Issue: 39(1)

Published: April 10, 2025

Language: Английский

Citations

0