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Molecular dynamics

In silico exploration of deep-sea fungal metabolites as inhibitor of Ebola and Marburg VP35 and VP40

Abdullah R. Alanzi, Mohammed F. Alajmi, Mohammed S. Al-Dosari, Mohammad K. Parvez, Moneerah J. Alqahtani

published 25 Jul 2024

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An in silico investigation on the binding site preference of PD-1 and PD-L1 for designing antibodies for targeted cancer therapy

Sarah Abdolmaleki, Mazdak Ganjalikhani hakemi, Mohamad Reza Ganjalikhany

published 25 Jul 2024

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Exploring the most promising anti ‐ Depressant drug targeting Microtubule Affinity Receptor Kinase 4 involved in Alzheimer’s Disease through molecular docking and molecular dynamics simulation

S. Rehan Ahmad, Md. Zeyaullah, Abdullah M. AlShahrani, Mohammad Suhail Khan, Khursheed Muzammil, Faheem Ahmed, Adam Dawria, Ali Mohieldin, Haroon Ali, Abdelrhman A. G. Altijani

published 25 Jul 2024

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Identification of potent inhibitors of HDAC2 from herbal products for the treatment of colon cancer: Molecular docking, molecular dynamics simulation, MM/GBSA calculations, DFT studies, and pharmacokinetic analysis

Madan Khanal, Arjun Acharya, Rajesh Maharjan, Kalpana Gyawali, Rameshwar Adhikari, Deependra Das Mulmi, Tika Ram Lamichhane, Hari Prasad Lamichhane

published 22 Jul 2024

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In-silico discovery of common molecular signatures for which SARS-CoV-2 infections and lung diseases stimulate each other, and drug repurposing

Muhammad Habibulla Alamin, Md. Matiur Rahaman, Farzana Ferdousi, Arnob Sarker, Md. Ahad Ali, Md. Bayazid Hossen, Bandhan Sarker, Nishith Kumar, Md. Nurul Haque Mollah

published 18 Jul 2024

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Descriptive molecular pharmacology of the δ opioid receptor (DOR): A computational study with structural approach

Guillermo Goode-Romero, Laura Dominguez

published 11 Jul 2024

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Analysis of AlphaFold and molecular dynamics structure predictions of mutations in serpins

Pedro Garrido-Rodríguez, Miguel Carmena-Bargueño, María Eugenia de la Morena-Barrio, Carlos Bravo-Pérez, Belén de la Morena-Barrio, Rosa Cifuentes-Riquelme, María Luisa Lozano, Horacio Pérez-Sánchez, Javier Corral

published 05 Jul 2024

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Unveiling potent inhibitors for schistosomiasis through ligand-based drug design, molecular docking, molecular dynamics simulations and pharmacokinetics predictions

Saudatu Chinade Ja’afaru, Adamu Uzairu, Imren Bayil, Muhammed Sani Sallau, George Iloegbulam Ndukwe, Muhammad Tukur Ibrahim, Abu Tayab Moin, A. K. M. Moniruzzaman Mollah, Nurul Absar

published 26 Jun 2024

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Computational evaluation of efflux pump homologues and lignans as potent inhibitors against multidrug-resistant Salmonella typhi

Iqra Shafique, Mehak Rafiq, Nosheen Fatima Rana, Farid Menaa, Fatemah Almalki, Alya Aljuaid, Sulaiman Mohammed Alnasser, Amenah S. Alotaibi, Madahiah Bint E. Masood, Tahreem Tanweer

published 25 Jun 2024

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Unrevealing the multitargeted potency of 3-1-BCMIYPPA against lung cancer structural maintenance and suppression proteins through pharmacokinetics, QM-DFT, and multiscale MD simulation studies

Mohammed Ali Alshehri, Saeed A. Asiri, Nawal Helmi, Hanadi M. Baeissa, Abdullah Hamadi, Abdulrahman Alzahrani, Rashed Mohammed Alghamdi, Misbahuddin M. Rafeeq, Zeyad M. Alharbi, Mohammad Azhar Kamal

published 21 Jun 2024

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In vitro and in silico investigation of effects of antimicrobial peptides from Solanaceae plants against rice sheath blight pathogen Rhizoctinia solani

Tijjani Mustapha, Shefin B, Talha Zubair, Rajesh B. Patil, Bhoomendra A. Bhongade, Jaiprakash N. Sangshetti, Aniket Mali, Balogun Joshua Babalola, Abu Tayab Moin, Tofazzal Islam

published 13 Jun 2024

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A computational approach to identify phytochemicals as potential inhibitor of acetylcholinesterase: Molecular docking, ADME profiling and molecular dynamics simulations

Mahir Azmal, Md. Sahadot Hossen, Md. Naimul Haque Shohan, Rashid Taqui, Abbeha Malik, Ajit Ghosh

published 04 Jun 2024

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Atomistic description of the OCTN1 recognition mechanism via in silico methods

Omar Ben Mariem, Luca Palazzolo, Beatrice Torre, Yao Wei, Davide Bianchi, Uliano Guerrini, Tommaso Laurenzi, Simona Saporiti, Emma De Fabiani, Lorena Pochini, Cesare Indiveri, Ivano Eberini

published 03 Jun 2024

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