Triazole hybrid compounds: A new frontier in malaria treatment

L Ravindar, SA Hasbullah, KP Rakesh… - European journal of …, 2023 - Elsevier
Reviewing the advancements in malaria treatment, the emergence of triazole hybrid
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

SS Duay, RCY Yap, AL Gaitano III, JAA Santos… - International journal of …, 2023 - mdpi.com
Malaria continues to be a global health threat, with approximately 247 million cases
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

O Daoui, N Mazoir, M Bakhouch, M Salah… - Structural Chemistry, 2022 - Springer
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 …

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 …

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 …

[HTML][HTML] Molecular docking studies of some benzoxazole and benzothiazole derivatives as VEGFR-2 target inhibitors: In silico design, MD simulation …

SH Abdullahi, AT Moin, A Uzairu, AB Umar… - Intelligent …, 2024 - Elsevier
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 …

Leveraging computational tools to combat malaria: assessment and development of new therapeutics

NB Ncube, M Tukulula, KG Govender - Journal of Cheminformatics, 2024 - Springer
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 …

[HTML][HTML] Phenolic and terpene compounds from Plectranthus amboinicus (Lour.) Spreng. Act as promising hepatic anticancer agents screened through in silico and in …

MS Sindhu, M Poonkothai, R Thirumalaisamy - South African Journal of …, 2022 - Elsevier
The present study aims to validate the anticancer potential of the phytocompounds namely
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 …

ZY Ibrahim, A Uzairu, GA Shallangwa… - Future Journal of …, 2021 - Springer
Background The sixteen (16) designed data set of substituted aryl amine-based
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 …