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Molecular dynamics

Exploring Dolichos lablab compounds as potential inhibitors for fusion (F) protein of human metapneumovirus (HMPV): A systematic computational approach

Md. Mainuddin Hossain, Md. Jahid Hasan Apu, [ ... ], Md. Mahbub Morshed

Fracture-healing effects of Rhizoma Musae ethanolic extract: An integrated study using UHPLC-Q-Exactive-MS/MS, network pharmacology, and molecular docking

Jian Zhang, Wanyan Shen, [ ... ], Lina Luo

Integrating in vitro and in silico approaches for exploring antidiabetic potential of dimethyl and thiomethyl indolinone derivatives

Kashif Ali, Ahmed A. Elhenawy, [ ... ], Rahul G. Ingle

Exploration of effective pharmacological inhibitors for NS5 protein through computational approach: A strategy to combat the neglected Kyasanur forest disease virus

Sharanappa Achappa, Nayef Abdulaziz Aldabaan, [ ... ], Basheerahmed Abdulaziz Mannasaheb

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

Protective function of the voltage-gated potassium channel Kv11.3 in a mouse model of cardiac ischemia/reperfusion injury

Hayato Sasaki, Kazuki Otake, [ ... ], Nobuya Sasaki

Induction of zinc conjugated with Doxorubicin for the prevention of aggregating β-catenin in the Wnt signaling pathway investigated through computational approaches

Gomathi Rajagopal, Balajee Ramachandran, [ ... ], Goyitom Gebremedhn Gebru

Discovery of C-12 dithiocarbamate andrographolide analogue as a novel antioxidant and α-glucosidase inhibitors: In vitro and in silico studies

Utid Suriya, Chanathip Duangtha, [ ... ], Sutharinee Likitnukul

Identification and prioritization of novel therapeutic candidates against glutamate racemase from Klebsiella pneumoniae

Ankit Kumar, Farah Anjum, [ ... ], Rashmi Prabha Singh

ProProtein: A platform for fully automated identification of 3D structure fluctuations in MD simulation trajectories

Krzysztof Mularski, Dawid Makalowski, [ ... ], Aleksandra Swiercz

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

In vitro and molecular modeling insights into α-amylase inhibition by tamarind seed-derived trypsin inhibitor: Implications for hyperglycemic control

Larissa Aida Lemos de Souza, Caio Patrício de Souza Sena, [ ... ], Ana Heloneida de Araujo Morais

In Silico identification and modelling of FDA-approved drugs targeting T-type calcium channels

Pedro Fong, Susana Roman Garcia, Melanie I. Stefan, David C. Sterratt

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