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Molecular dynamics

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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The molecular interaction of six single-stranded DNA aptamers to cardiac troponin I revealed by docking and molecular dynamics simulation

Bejo Ropii, Maulidwina Bethasari, Isa Anshori, Allya Paramita Koesoema, Wervyan Shalannanda, Ardianto Satriawan, Casi Setianingsih, Mohammad Rizki Akbar, Reza Aditama, Fahmi Fahmi, Erwin Sutanto, Muhammad Yazid, Muhammad Aziz

published 15 May 2024

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Heterologous expression and characterization of mutant cellulase from indigenous strain of Aspergillus niger

Waqas Ahmad, Muddassar Zafar, Zahid Anwar

published 15 May 2024

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Metagenome mining and functional analysis reveal oxidized guanine DNA repair at the Lost City Hydrothermal Field

Payton H. Utzman, Vincent P. Mays, Briggs C. Miller, Mary C. Fairbanks, William J. Brazelton, Martin P. Horvath

published 08 May 2024

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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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