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

Phytochemical profiling of Vitex negundo seeds via UHPLC-QTOF-MS/MS analyses with antimicrobial evaluation and in silico targeting of DNA Gyrase B and Secreted Aspartic Proteinase 2 (SAP2)

Javed Mustafa, Tuba Ashraf, Basharat Ali, Shazia Kousar, Adeem Mahmood, Saif Ullah, Muhammad Imran, Bakhat Ali, Usman Rahim, Muhammad Yunis

published 13 Mar 2026

Loading metrics information...

Metrics unavailable. Please check back later.

Elucidating the mechanistic association of xylene inducing non-small cell lung cancer through network toxicology and molecular docking analysis

Hongquan Chen, Xiangpeng Chen, Weibin Lin, Qing Chen, Renxi Lin, Mingfang Zhang, Yuanlin Qi

published 13 Mar 2026

Loading metrics information...

Metrics unavailable. Please check back later.

pH-dependent structural dynamics of neuropeptide Y in aqueous solution

Hoa Thi Nguyen, Marc Spehr, Ana-Nicoleta Bondar, Paolo Carloni

published 12 Mar 2026

Loading metrics information...

Metrics unavailable. Please check back later.

Anisotropic fracture mechanics of pre-cracked T_4,4,4-Graphyne Nanosheets: Effects of crack geometry and temperature

Chuanyuan Tan, Ali Ghasemi

published 10 Mar 2026

Loading metrics information...

Metrics unavailable. Please check back later.

Integrative network pharmacology and machine learning identify potential targets of indole-3-lactic acid in colorectal cancer

Jie Li, Jian Zhang, Jun Ke, Zhijian Ren, Cuncheng Feng

published 09 Mar 2026

Loading metrics information...

Metrics unavailable. Please check back later.

Anisotropic mechanical properties of Dodecanophene nanosheets with pre-existing cracks by molecular dynamics simulation: Uncovering orientation- and temperature-induced variations

Wei Li

published 06 Mar 2026

Loading metrics information...

Metrics unavailable. Please check back later.

Computational modeling for rational design of novel phenoxy tacrine derivatives targeting Alzheimer’s disease

Mohamed El Fadili, Mohammed Er-rajy, Somdutt Mujwar, Abdelouahid Samadi, Samir Chtita, Menana Elhallaoui

published 05 Mar 2026

Loading metrics information...

Metrics unavailable. Please check back later.

Evaluation of the mechanism underlying melatonin action in cholestatic liver disease treatment via network pharmacology, molecular docking, and in vivo experiments

Tao Li, Jiang ZhenYu, Wang Jing

published 27 Feb 2026

Loading metrics information...

Metrics unavailable. Please check back later.

Mechanistic insights into triclosan-induced hepatotoxicity: A network toxicology and molecular docking approach

Fuzhi Liu, Yanyan Zhao, Dandan Zhu, Jingwen Wang, Zhaocheng Zhuang, Yangjia Chen, Yuan Su, Zhuote Tu

published 25 Feb 2026

Loading metrics information...

Metrics unavailable. Please check back later.

Development of DHODH inhibitors incorporating virtual screening, pharmacophore modeling, fragment-based optimization methods, ADMET, molecular docking, molecular dynamics, PCA analysis, and free energy landscape

Qu Wang, Yu Hao Xu, Heng Jiang, Biao Deng, Zhu Liang

published 23 Feb 2026

Loading metrics information...

Metrics unavailable. Please check back later.

System biology and network-based approach to identify the therapeutic signatures and potential inhibitors against polycystic lipomembranous osteodysplasia with Sclerosing Leukoencephalopathy

Bayan T. Bokhari, Alaa M. Saleh, Hashim M. Aljohani, Wejdan Hussain Owaydhah, Mohammad Ahmad Alobaidy, Naief Dahran, Hind M. Naffadi, Alaa Abdulaziz Eisa

published 20 Feb 2026

Loading metrics information...

Metrics unavailable. Please check back later.

Unveiling the biochemical potential of Acacia jacquemontii as a therapeutic agent in parkinson’s disease: A multi-model in Vitro, In Vivo, and In Silico Study

Andleeb Asghar, Tahir Ali Chohan, Aisha Qayyum, Sibghat Mansoor Rana, Khuram Ashfaq, Hafiz Muhammad Mazhar Asjad, Talha Ali Chohan, Abdulwahab Alamri, Ahmed Alsolami, Fawwaz F. Alshammrie, Hammad Saleem, Sirajudheen Anwar

published 19 Feb 2026

Loading metrics information...

Metrics unavailable. Please check back later.

In-silico target prediction and pathway analysis of propranolol as a potential therapeutic agent for hepatocellular carcinoma

Ishaq Ahmad, Shakeel Ahmad Khan, Muhammad Abu Bakar, Adnan Shakoor, Abdul Wasy Zia

published 13 Feb 2026

Loading metrics information...

Metrics unavailable. Please check back later.

Advertisement

Create a weekly email alert for: Computational chemistry

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