Identification of a novel binding mechanism of Quinoline based molecules with lactate dehydrogenase of Plasmodium falciparum

R Singh, V Bhardwaj, R Purohit - Journal of Biomolecular Structure …, 2021 - Taylor & Francis
The deadliest disease caused by the Plasmodium species is malaria. Among other species,
the infection caused by Plasmodium falciparum (Pf) is life-threatening. The biological …

The molecular docking and molecular dynamics study of flavonol synthase and flavonoid 3'-monooxygenase enzymes involved for the enrichment of kaempferol

G Kumari, VK Nigam, DM Pandey - Journal of Biomolecular …, 2023 - Taylor & Francis
Kaempferol is a natural flavonol that shows many pharmacological properties including anti-
inflammatory, antioxidant, anticancer, antidiabetic activities etc. It has been reported in many …

Probing the intermolecular interactions of PPARγ-LBD with polyunsaturated fatty acids and their anti-inflammatory metabolites to infer most potential binding moieties

S Muralikumar, U Vetrivel, A Narayanasamy… - Lipids in Health and …, 2017 - Springer
Background PPARγ is an isoform of peroxisome proliferator-activated receptor (PPAR)
belonging to a super family of nuclear receptors. PPARγ receptor is found to play a crucial …

Toward novel inhibitors against KdsB: a highly specific and selective broad-spectrum bacterial enzyme

S Ahmad, S Raza, A Abro, KR Liedl… - Journal of Biomolecular …, 2019 - Taylor & Francis
KdsB (3-deoxy-manno-octulosonate cytidylyltransferase) is a highly specific and selective
bacterial enzyme that catalyzes KDO (3-Deoxy-D-mano-oct-2-ulosonic acid) activation in …

Screening of potential drug for Alzheimer's disease: A computational study with GSK-3 β inhibition through virtual screening, docking, and molecular dynamics …

ND Elangovan, AK Dhanabalan… - Journal of …, 2021 - Taylor & Francis
The global impact of Alzheimer's disease (AD) necessitates intensive research to find
appropriate and effective drugs. Many studies in AD suggested beta-amyloid plaques and …

In silico assessment of new progesterone receptor inhibitors using molecular dynamics: a new insight into breast cancer treatment

V Zarezade, M Abolghasemi, F Rahim, A Veisi… - Journal of Molecular …, 2018 - Springer
Nowadays, breast cancer is one of the most widespread malignancies in women, and the
second leading cause of cancer death among women. The progesterone receptor (PR) is …

Structure and dynamics of the isozymes II and IX of human carbonic anhydrase

D Rai, S Khatua, S Taraphder - ACS omega, 2022 - ACS Publications
Human carbonic anhydrases (HCAs) are responsible for the pH control and sensing in our
body and constitute key components in the central pH paradigm connected to cancer …

Structural insights into modeling of hepatitis B virus reverse transcriptase and identification of its inhibitors from potential medicinal plants of Western Ghats: an in silic …

VS Patil, DR Harish, R Charla, U Vetrivel… - Journal of …, 2024 - Taylor & Francis
The present study was proposed to model full-length HBV-RT and investigate the
intermolecular interactions of known inhibitor and libraries of phytocompounds to probe the …

[HTML][HTML] Exploring the Pharmacological Potential of Carrageenan Disaccharides as Antitumor Agents: An In Silico Approach

OLT Silva, MGCF Alves, HAO Rocha - Marine Drugs, 2024 - mdpi.com
Carrageenans have demonstrated enhanced antitumor activity upon depolymerization into
disaccharides. However, the pharmacological viability of these disaccharides and their …

Virtual screening of natural inhibitors targeting ornithine decarboxylase with pharmacophore scaffolding of DFMO and validation by molecular dynamics simulation …

M Sivashanmugam, S KN, UV - Journal of Biomolecular Structure …, 2019 - Taylor & Francis
Ornithine decarboxylase (ODC) is an enzyme that initiates polyamine synthesis in human.
Polyamines play key roles in cell–cell adhesion, cell motility and cell cycle regulation …