Advertisement

Browse Subject Areas

?

Click through the PLOS taxonomy to find articles in your field.

For more information about PLOS Subject Areas, click here.

Computational chemistry

Integrating network pharmacology and experimental verification to explore the protective effects of Evodia rutaecarpa in ischemic stroke

Zhixuan Huang, Jian Liu, [ ... ], Dongyue Zhou

In-silico study of approved drugs as potential inhibitors against 3CLpro and other viral proteins of CoVID-19

Imra Aqeel, Abdul Majid, Tahani Jaser Alahmadi, Areej Althubaity

Computer-aided discovery of dual-target compounds for Alzheimer’s from ayurvedic medicinal plants

Mohibullah Shah, Sadia Pervaiz, [ ... ], Mohamed A.O. Abdelfattah

Computational design and cheminformatics profiling of omeprazole derivatives for enhanced proton pump inhibition of potassium-transporting ATPase alpha chain 1

Mahmudul Hasan, Md. Ifteker Hossain, [ ... ], Monir Uzzaman

Hederagenin’s uric acid-lowering effects in hyperuricemic mice: Mechanistic insights from molecular docking and in vivo analysis

Ping Chen, Ya-ni Tian, [ ... ], Xue Bai

In Silico molecular docking and molecular dynamic simulation of transferrin coated Phenytoin loaded SLNs with molecular targets of epilepsy

Ahmad Zeb, Hussain Ali, [ ... ], Fawaz E. Alanazi

Multitarget inhibition of CDK2, EGFR, and tubulin by phenylindole derivatives: Insights from 3D-QSAR, molecular docking, and dynamics for cancer therapy

Khadijah M. Al-Zaydi, Soukayna Baammi, Mohamed Moussaoui

Design, synthesis, in-vivo, and in-silico studies of 1,2,3-triazole tethered derivatives of morphine as novel anti-nociceptive agents

Faeze Nourmandipour, Reihane Emadi, [ ... ], Mehrdad Faizi

Linalool-based silver nanoconjugates as potential therapeutics for glioblastoma: in silico and in vitro insights

Hina Manzoor, Muhammad Umer Khan, [ ... ], Hamad M. Alkhtani

In silico analysis of quorum sensing modulators: Insights into molecular docking and dynamics and potential therapeutic applications

Ali Alisaac

Aldo-keto reductase family 1 member C3 (AKR1C3) gene polymorphism (rs12529) is associated with breast cancer in Bangladeshi population: A case-control study and computational investigation

Md. Akeruzzaman Shaon, Farzana Ansari, [ ... ], Md. Zakir Hossain Howlader

KIFC1 inhibition: Exploring the potential of propolis-derived small molecules for targeting cancer progression through in silico analysis

Muhammad Bilal Azmi, Simran Kumari, [ ... ], Shamim Akhtar Qureshi

Probing the binding hypothesis of Smad3 modulators by molecular dynamic simulations for Atherosclerosis Cardiovascular Disease (ASCVD)

Ubair Aziz, Ishrat Jabeen

Advertisement

Create a weekly email alert for: Computational chemistry

You can change these options by clicking profile then "Alerts and Notifications"