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Computational chemistry

Network pharmacology integrated molecular dynamics reveals the bioactive compounds and potential targets of Tinospora crispa Linn. as insulin sensitizer

Ummu Mastna Zuhri, Erni Hernawati Purwaningsih, Fadilah Fadilah, Nancy Dewi Yuliana

Antitubercular activity assessment of fluorinated chalcones, 2-aminopyridine-3-carbonitrile and 2-amino-4H-pyran-3-carbonitrile derivatives: In vitro, molecular docking and in-silico drug likeliness studies

Surendra Babu Lagu, Rajendra Prasad Yejella, [ ... ], Afzal Basha Shaik

Systematic characterization of the effective constituents and molecular mechanisms of Ardisiae Japonicae Herba using UPLC-Orbitrap Fusion MS and network pharmacology

Suxiang Feng, Jie Yuan, [ ... ], Jiansheng Li

Can the GRE predict valued outcomes? Dropout and writing skill

Brent Bridgeman, Frederick Cline

Seeking antiviral drugs to inhibit SARS-CoV-2 RNA dependent RNA polymerase: A molecular docking analysis

Ibrahim Khater, Aaya Nassar

Extending the lore of curcumin as dipteran Butyrylcholine esterase (BChE) inhibitor: A holistic molecular interplay assessment

Priyashi Rao, Dweipayan Goswami, Rakesh M. Rawal

The involvement of CYP1A2 in biodegradation of dioxins in pigs

Sylwia Swigonska, Tomasz Molcan, Anna Nynca, Renata E. Ciereszko

Computational design of Lactobacillus Acidophilus α-L-rhamnosidase to increase its structural stability

Thassanai Sitthiyotha, Methus Klaewkla, [ ... ], Surasak Chunsrivirot

Computational analysis of missense filamin-A variants, including the novel p.Arg484Gln variant of two brothers with periventricular nodular heterotopia

Umut Gerlevik, Ceren Saygı, [ ... ], Osman Uğur Sezerman

Based on network pharmacology and molecular docking to predict the mechanism of Huangqi in the treatment of castration-resistant prostate cancer

Zesen Lin, Zechao Zhang, [ ... ], Shuping Huang

Designing transformer oil immersion cooling servers for machine learning and first principle calculations

Keisuke Takahashi, Itsuki Miyazato, Satoshi Maeda, Lauren Takahashi

Experimental, molecular docking and molecular dynamic studies of natural products targeting overexpressed receptors in breast cancer

Mohammad Sadegh Taghizadeh, Ali Niazi, Ali Moghadam, Alireza Afsharifar

Computational prediction of potential inhibitors for SARS-COV-2 main protease based on machine learning, docking, MM-PBSA calculations, and metadynamics

Isabela de Souza Gomes, Charles Abreu Santana, [ ... ], Sabrina de Azevedo Silveira

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