Molecular insights into catalytic specificity of α-L-rhamnosidase from Bacteroides thetaiotaomicron by molecular docking and dynamics
Sign Up to like & getrecommendations! Published in 2020 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2020.137695
Abstract: Abstract Recently, a kind of α-L-rhamnosidase from Bacteroides thetaiotaomicron (BtRha) was characterized and studied for the hydrolysis of natural substrates. In order to investigate catalytic specificity of BtRha, three natural substrates, epimedin C, naringin, and… read more here.
Keywords: bacteroides thetaiotaomicron; docking dynamics; catalytic specificity; rhamnosidase ... See more keywords
Molecular docking and dynamics approach to in silico drug repurposing for inflammatory bowels disease by targeting TNF alpha
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Biomolecular Structure and Dynamics"
DOI: 10.1080/07391102.2022.2050948
Abstract: Abstract Inflammatory bowel disease is a chronic disorder of the large intestine with the prevalence of approximately 400 cases in 100000, and it is rising day by day. However, several drugs like sulfasalazine (composed of… read more here.
Keywords: molecular docking; approach silico; tnf; docking dynamics ... See more keywords
Identification of promising compounds from curry tree with cyclooxygenase inhibitory potential using a combination of machine learning, molecular docking, dynamics simulations and binding free energy calculations
Sign Up to like & getrecommendations! Published in 2020 at "Molecular Simulation"
DOI: 10.1080/08927022.2020.1764552
Abstract: ABSTRACT Murraya koenigii (Linn.) Spreng, commonly known as curry leaf tree, is popular as a condiment and spice among Asian countries. Ethnobotanical studies suggest that certain phytochemicals in different parts of the plant are involved… read more here.
Keywords: energy calculations; energy; docking dynamics; free energy ... See more keywords
In vitro anti-TB properties, in silico target validation, molecular docking and dynamics studies of substituted 1,2,4-oxadiazole analogues against Mycobacterium tuberculosis
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Enzyme Inhibition and Medicinal Chemistry"
DOI: 10.1080/14756366.2021.1900162
Abstract: Abstract The alarming increase in multi- and extensively drug-resistant (MDR and XDR) strains of Mycobacterium tuberculosis (MTB) has triggered the scientific community to search for novel, effective, and safer therapeutics. To this end, a series… read more here.
Keywords: substituted oxadiazole; target; docking dynamics; dynamics studies ... See more keywords
Soyasapogenol-B as a Potential Multitarget Therapeutic Agent for Neurodegenerative Disorders: Molecular Docking and Dynamics Study
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DOI: 10.3390/e24050593
Abstract: Neurodegenerative disorders involve various pathophysiological pathways, and finding a solution for these issues is still an uphill task for the scientific community. In the present study, a combination of molecular docking and dynamics approaches was… read more here.
Keywords: molecular docking; soyasapogenol; docking dynamics; targeted proteins ... See more keywords
Design of Novel IRAK4 Inhibitors Using Molecular Docking, Dynamics Simulation and 3D-QSAR Studies
Sign Up to like & getrecommendations! Published in 2022 at "Molecules"
DOI: 10.3390/molecules27196307
Abstract: Treatment of several autoimmune diseases and types of cancer has been an intense area of research over the past two decades. Many signaling pathways that regulate innate and/or adaptive immunity, as well as those that… read more here.
Keywords: molecular docking; irak4 inhibitors; docking dynamics; irak4 ... See more keywords