Drug discovery of plausible lead natural compounds that target the insulin signaling pathway: Bioinformatics approaches
The growing smooth talk in the field of natural compounds is due to the ancient and current
interest in herbal medicine and their potentially positive effects on health. Dozens of …
interest in herbal medicine and their potentially positive effects on health. Dozens of …
Computational target-based screening of anti-MRSA natural products reveals potential multitarget mechanisms of action through peptidoglycan synthesis proteins
Methicillin-resistant Staphylococcus aureus (MRSA) is one of the leading causes of bacterial
infections in both healthcare and community settings. MRSA can acquire resistance to any …
infections in both healthcare and community settings. MRSA can acquire resistance to any …
Exploration of potential inhibitors for tuberculosis via structure‐based drug design, molecular docking, and molecular dynamics simulation studies
S Rajasekhar, R Karuppasamy… - Journal of …, 2021 - Wiley Online Library
Drug resistance in tuberculosis is major threat to human population. In the present
investigation, we aimed to identify novel and potent benzimidazole molecules to overcome …
investigation, we aimed to identify novel and potent benzimidazole molecules to overcome …
In silico approach of naringin as potent phosphatase and tensin homolog (PTEN) protein agonist against prostate cancer
Prostate cancer (PC) is one of the major impediments affecting men, which leads
approximately 31,620 deaths in both developing and developed countries. Although some …
approximately 31,620 deaths in both developing and developed countries. Although some …
Structure-based virtual screening, molecular docking, and molecular dynamics simulation of VEGF inhibitors for the clinical treatment of ovarian cancer
Vascular endothelial growth factor (VEGF) and its receptor play an important role both in
physiologic and pathologic angiogenesis, which is identified in ovarian cancer progression …
physiologic and pathologic angiogenesis, which is identified in ovarian cancer progression …
A new insight into toxicity of colchicine analogues by molecular docking analysis based on intestinal tight junction protein ZO-1
J Liu, R Gao, X Gu, B Yu, Y Wu, Q Li, P Xiang, H Xu - Molecules, 2022 - mdpi.com
Colchicine (COL) is a well-known plant alkaloid long used for medical purposes due to the
selective anti-inflammatory effect on acute gouty arthritis. It is also a kind of mitosis toxin with …
selective anti-inflammatory effect on acute gouty arthritis. It is also a kind of mitosis toxin with …
Structure-based virtual screening, molecular docking, molecular dynamics simulation and pharmacokinetic modelling of cyclooxygenase-2 (COX-2) inhibitor for the …
Colorectal cancer is the third most frequent cause of cancer worldwide and is more
prevalent in older individuals of all ages. The recent statistics from World Health …
prevalent in older individuals of all ages. The recent statistics from World Health …
In silico studies of 2-aryloxy-1, 4-naphthoquinone derivatives as antibacterial agents against Escherichia coli using 3D-QSAR, ADMET properties, molecular docking …
K Mkhayar, R Haloui, O Daoui, K Elkhattabi… - Chemical Data …, 2023 - Elsevier
In this study, we investigated 30 derivatives of naphthoquinone using 3D-QSAR, drug-
likeness, ADMET, molecular docking, and dynamics techniques in silico. The objective is …
likeness, ADMET, molecular docking, and dynamics techniques in silico. The objective is …
Deciphering the conformational stability of MazE7 antitoxin in Mycobacterium tuberculosis from molecular dynamics simulation study
MazEF Toxin-antitoxin (TA) systems are associated with the persistent phenotype of the
pathogen, Mycobacterium tuberculosis (Mtb), aiding their survival. Though extensively …
pathogen, Mycobacterium tuberculosis (Mtb), aiding their survival. Though extensively …
[HTML][HTML] Exploring Scutellaria baicalensis bioactives as EGFR tyrosine kinase inhibitors: Cheminformatics and molecular docking studies
Abstract The Epidermal Growth Factor Receptor (EGFR) pathway plays a pivotal role in
cancer progression, making it a prime target for anticancer drug development. Scutellaria …
cancer progression, making it a prime target for anticancer drug development. Scutellaria …