[HTML][HTML] Antiviral peptides against the main protease of SARS-CoV-2: A molecular docking and dynamics study

S Mahmud, S Biswas, GK Paul, MA Mita… - Arabian journal of …, 2021 - Elsevier
The recent coronavirus outbreak has changed the world's economy and health sectors due
to the high mortality and transmission rates. Because the development of new effective …

[HTML][HTML] Molecular modeling of histamine receptors—recent advances in drug discovery

P Mehta, P Miszta, S Filipek - Molecules, 2021 - mdpi.com
The recent developments of fast reliable docking, virtual screening and other algorithms
gave rise to discovery of many novel ligands of histamine receptors that could be used for …

Effect of different solvent role, intermolecular forces, allergies and inflammations receptors (H1R & GPCRs) interactions of (2R)-2-{2-[(1R)-1-(4-chlorophenyl)-1 …

G Vijayakumari, N Iyandurai, A Thamarai… - Journal of Molecular …, 2023 - Elsevier
The title compound is (2R)-2-{2-[1-(4-chlorophenyl)-1-phenylethoxy] ethyl}-1-
methylpyrrolidine (CLS) and its market name is clemastine. The present molecule is a first …

[HTML][HTML] In vitro and in silico studies of salicylic acid on systemic induced resistance against bacterial leaf blight disease and enhancement of crop yield

W Thepbandit, NK Papathoti, JR Daddam… - Journal of Integrative …, 2023 - Elsevier
Salicylic acid (SA) is an effective elicitor to promote plant defenses and growth. This study
aimed to investigate rice (Oryza sativa L.) cv. Khao Dawk Mali 105 treated with salicylic acid …

[HTML][HTML] Molecular modeling of µ opioid receptor ligands with various functional properties: PZM21, SR-17018, morphine, and fentanyl—simulated interaction patterns …

S Podlewska, R Bugno, L Kudla, AJ Bojarski… - Molecules, 2020 - mdpi.com
Molecular modeling approaches are an indispensable part of the drug design process. They
not only support the process of searching for new ligands of a given receptor, but they also …

[HTML][HTML] Identification of Salicylic Acid Mechanism against Leaf Blight Disease in Oryza sativa by SR-FTIR Microspectroscopic and Docking Studies

W Thepbandit, NK Papathoti, JR Daddam, K Thumanu… - Pathogens, 2021 - mdpi.com
The present study was to investigate the application and mechanism of salicylic acid (SA) as
SA-Ricemate for the control of leaf blight disease using a Synchrotron Radiation-based …

[HTML][HTML] Chromenone-based GSK-3β inhibitors as potential therapeutic targets for cardiovascular diseases: In silico study, molecular dynamics, and ADMET profiles

M Zhang, S Zhou, NH Obaid, US Altimari… - Arabian Journal of …, 2022 - Elsevier
Glycogen synthase kinase-3 beta (GSK-3β) regulates glycogen metabolism and many
different cellulars, including apoptosis, signaling, and neural. It is a crucial therapeutic …

[HTML][HTML] Proteomic analysis of adipose tissue revealing differentially abundant proteins in highly efficient mid-lactating dairy cows

YA Ben Meir, JR Daddam, G Kra, H Kamer… - Scientific reports, 2022 - nature.com
The improvement of nutrient utilization efficiency in dairy cows represents an important task
in view of the current rising demand for animal products and sustainable resource usage. In …

G-protein signaling of oxytocin receptor as a potential target for cabazitaxel-resistant prostate cancer

H Hongo, T Kosaka, KI Takayama, Y Baba… - PNAS …, 2024 - academic.oup.com
Although the treatment armamentarium for patients with metastatic prostate cancer has
improved recently, treatment options after progression on cabazitaxel (CBZ) are limited. To …

Structure and dynamics of whole-sequence homology model of ORF3a protein of SARS-CoV-2: An insight from microsecond molecular dynamics simulations

S Akter, MJ Islam, MA Ali, M Zakaria Tashrif… - Journal of …, 2024 - Taylor & Francis
The ORF3a is a large accessory protein in severe acute respiratory syndrome coronavirus 2
(SARS-CoV-2), which plays an important role in virulence and viral replication; especially in …