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Triazole hybrid compounds: A new frontier in malaria treatment
Reviewing the advancements in malaria treatment, the emergence of triazole hybrid
compounds stands out as a groundbreaking development. Combining the advantages of …
compounds stands out as a groundbreaking development. Combining the advantages of …
Roles of virtual screening and molecular dynamics simulations in discovering and understanding antimalarial drugs
Malaria continues to be a global health threat, with approximately 247 million cases
worldwide. Despite therapeutic interventions being available, patient compliance is a …
worldwide. Despite therapeutic interventions being available, patient compliance is a …
3D-QSAR, ADME-Tox, and molecular docking of semisynthetic triterpene derivatives as antibacterial and insecticide agents
In the present work, 27 triterpene derivatives have been subjected to 3D-QSAR, ADME-Tox,
and molecular docking for their insecticidal activity. The selected derivatives are previously …
and molecular docking for their insecticidal activity. The selected derivatives are previously …
Effect of green solvents physical, chemical, biological and bonding nature on 5-acetyl-thiophene-2-carboxylic acid by DFT and TD-DFT approach–an antiviral agent
M Sumithra, N Sundaraganesan, KV Prasad… - Journal of the Indian …, 2023 - Elsevier
The density functional theory (DFT) is applied to 5-acetyl-thiophene-2-carboxylic acid
(5AT2CA). To determine the optimal structure and different physical, chemical, and …
(5AT2CA). To determine the optimal structure and different physical, chemical, and …
Synthesis, characterization, in silico DFT, molecular docking, and dynamics simulation studies of phenylhydrazono phenoxyquinolones for their hypoglycemic efficacy
N Lohitha, PH Kumar, S Sarveswari, S Rathod… - ACS …, 2024 - ACS Publications
A series of novel 24 phenylhydrazono phenoxyquinoline derivatives were synthesized with
moderate to excellent yield and screened for their efficacy against the α-amylase enzyme …
moderate to excellent yield and screened for their efficacy against the α-amylase enzyme …
[HTML][HTML] Molecular docking studies of some benzoxazole and benzothiazole derivatives as VEGFR-2 target inhibitors: In silico design, MD simulation …
Breast cancer, a deadly disease among women, demands effective interventions due to its
global impact, with over one million annual cases. Current anti-breast cancer drugs displays …
global impact, with over one million annual cases. Current anti-breast cancer drugs displays …
Leveraging computational tools to combat malaria: assessment and development of new therapeutics
As the world grapples with the relentless challenges posed by diseases like malaria, the
advent of sophisticated computational tools has emerged as a beacon of hope in the quest …
advent of sophisticated computational tools has emerged as a beacon of hope in the quest …
[HTML][HTML] Phenolic and terpene compounds from Plectranthus amboinicus (Lour.) Spreng. Act as promising hepatic anticancer agents screened through in silico and in …
The present study aims to validate the anticancer potential of the phytocompounds namely
carvacrol, thymol, alpha pinene, limonene, vanillin, cineole and syringic acid against …
carvacrol, thymol, alpha pinene, limonene, vanillin, cineole and syringic acid against …
Pharmacokinetic predictions and docking studies of substituted aryl amine-based triazolopyrimidine designed inhibitors of Plasmodium falciparum dihydroorotate …
Background The sixteen (16) designed data set of substituted aryl amine-based
triazolopyrimidine were docked against Plasmodium falciparum dihydroorotate …
triazolopyrimidine were docked against Plasmodium falciparum dihydroorotate …
Fe3O4@ SiO2@ TDI@ DES: A novel magnetically separable catalyst for the synthesis of oxindoles
P Swami, S Rathod, P Choudhari, D Patil… - Journal of Molecular …, 2023 - Elsevier
A novel magnetically separable Fe 3 O 4@ SiO 2@ TDI@ DES catalyst was synthesized by
covalent anchoring of Deep Eutectic Solvent [DES; oxalic acid: choline chloride] on Fe 3 O …
covalent anchoring of Deep Eutectic Solvent [DES; oxalic acid: choline chloride] on Fe 3 O …