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Molecular dynamics

Gaussian accelerated molecular dynamics simulations facilitate prediction of the permeability of cyclic peptides

Nicolas Frazee, Kyle R. Billlings, Blake Mertz

published 23 Apr 2024

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In silico study of alkaloids with quercetin nucleus for inhibition of SARS-CoV-2 protease and receptor cell protease

Ali Mohebbi, Marzieh Eskandarzadeh, Hanieh Zangi, Marzie Fatehi

published 16 Apr 2024

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Coalescence of multiple droplets induced by a constant DC electric field

Liwei Sun, Jian Wang, Yanhui Chen

published 09 Apr 2024

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Wound healing potential of Cystoseira/mesenchymal stem cells in immunosuppressed rats supported by overwhelming immuno-inflammatory crosstalk

Eman Maher Zahran, Reham H. Mohyeldin, Fatma Mohamed Abd El-Mordy, Sherif A. Maher, Nehad M. Reda Abdel-Maqsoud, Faisal H. Altemani, Naseh A. Algehainy, Mohammed A. Alanazi, Mohammed M. Jalal, Mahmoud A. Elrehany, Gerhard Bringmann, Usama Ramadan Abdelmohsen

published 04 Apr 2024

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Synthesis, molecular docking analysis, molecular dynamic simulation, ADMET, DFT, and drug likeness studies: Novel Indeno[1,2-b]pyrrol-4(1H)-one as SARS-CoV-2 main protease inhibitors

Davood Gheidari, Morteza Mehrdad, Mohammad Bayat

published 22 Mar 2024

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Phenolic compounds of Theobroma cacao L. show potential against dengue RdRp protease enzyme inhibition by In-silico docking, DFT study, MD simulation and MMGBSA calculation

A. K. M. Moyeenul Huq, Miah Roney, Amit Dubey, Muhammad Hassan Nasir, Aisha Tufail, Mohd Fadhlizil Fasihi Mohd Aluwi, Wan Maznah Wan Ishak, Md. Rabiul Islam, Saiful Nizam Tajuddin

published 14 Mar 2024

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Unravelling the link between SARS-CoV-2 mutation frequencies, patient comorbidities, and structural dynamics

Amirah Azzeri, Nurul Azmawati Mohamed, Saarah Huurieyah Wan Rosli, Muttaqillah Najihan Abdul Samat, Zetti Zainol Rashid, Muhamad Arif Mohamad Jamali, Muhammad Zarul Hanifah Md Zoqratt, Muhammad Azamuddeen Mohammad Nasir, Harpreet Kaur Ranjit Singh, Liyana Azmi

published 14 Mar 2024

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Assessing the efficacy of cinnamon compounds against H. pylori through molecular docking, MD Simulations and ADMET analyses

Muhammad Farhan Sarwar, Afnan Zahra, Mudassar Fareed Awan, Sajed Ali, Muhammad Shafiq, Khursheed Muzammil

published 11 Mar 2024

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DFT and molecular simulation validation of the binding activity of PDEδ inhibitors for repression of oncogenic k-Ras

Taghreed A. Majrashi, Ahmed Sabt, Hadia Almahli, Mahmoud A. El Hassab, Mahmoud A. Noamaan, Eslam B. Elkaeed, Mohamed Farouk Hamissa, Abdalkareem Nael Maslamani, Moataz A. Shaldam, Wagdy M. Eldehna

published 08 Mar 2024

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Expanding the DNA editing toolbox: Novel lambda integrase variants targeting microalgal and human genome sequences

Jia Wei Siau, Asim Azhar Siddiqui, Sze Yi Lau, Srinivasaraghavan Kannan, Sabrina Peter, Yingying Zeng, Chandra Verma, Peter Droge, John F. Ghadessy

published 13 Feb 2024

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Mitoxantrone and abacavir: An ALK protein-targeted in silico proposal for the treatment of non-small cell lung cancer

Juan Enrique Faya Castillo, Richard Junior Zapata Dongo, Paolo Alberto Wong Chero, Stefany Fiorella Infante Varillas

published 06 Feb 2024

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Molecular docking and dynamics simulation studies uncover the host-pathogen protein-protein interactions in Penaeus vannamei and Vibrio parahaemolyticus

Nur Fathiah Rosilan, Muhamad Arif Mohamad Jamali, Siti Aishah Sufira, Khor Waiho, Hanafiah Fazhan, Noraznawati Ismail, Yeong Yik Sung, Zeti-Azura Mohamed-Hussein, Azzmer Azzar Abdul Hamid, Nor Afiqah-Aleng

published 24 Jan 2024

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RETRACTED: Application of in-silico drug discovery techniques to discover a novel hit for target-specific inhibition of SARS-CoV-2 Mpro’s revealed allosteric binding with MAO-B receptor: A theoretical study to find a cure for post-covid neurological disorder

Magdi E. A. Zaki, Sami A. AL-Hussain, Aamal A. Al-Mutairi, Abdul Samad, Vijay H. Masand, Rahul G. Ingle, Vivek Digamber Rathod, Nikita Maruti Gaikwad, Summya Rashid, Pravin N. Khatale, Pramod V. Burakale, Rahul D. Jawarkar

published 16 Jan 2024

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