Molecular modelling and simulation techniques to investigate the effects of fungal metabolites on the SARS-CoV-2 RdRp protein inhibition

Muddapur, Uday M.; Badiger, Shrikanth; Shaikh, Ibrahim Ahmed; Ghoneim, Mohammed M.; Alshamrani, Saleh; Mahnashi, Mater H.; Alsaikhan, Fahad; El‐Sherbiny, Mohamed; Al-Serwi, Rasha Hamed; Khan, Alamgir; Mannasaheb, Basheerahmed Abdulaziz; Bahafi, Amal; Iqubal, S. M. Shakeel; Begum, Touseef; Gouse, Helen Suban Mohammed; Mohammed, Tasneem; Hombalimath, Veeranna S.

doi:10.1016/j.jksus.2022.102147

Cited by 4 publications

(1 citation statement)

References 52 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The search yielded the following four myosin inhibitors: pyridostigmine, rivastigmine, benztropine, and butanedione. These drugs possess a multitude of functions and clinical applications [7,8].…”

Section: Swissdockmentioning

confidence: 99%

Targeted Drug Designing for Treating Masticatory Myofascial Pain Dysfunction Syndrome: An In Silico Simulation Study

Suresh,

Ramadoss,

Doble

et al. 2024

Cureus

View full text Add to dashboard Cite

BackgroundMasticatory Myofascial Pain Dysfunction Syndrome (MMPDS) is a musculoligamentous disorder that shares similarities with temporomandibular joint pain and odontogenic pain. It manifests as dull or aching pain in masticatory muscles, influenced by jaw movement. Computer-aided drug design (CADD) encompasses various theoretical and computational approaches used in modern drug discovery. Molecular docking is a prominent method in CADD that facilitates the understanding of drug-bimolecular interactions for rational drug design, mechanistic studies & the formation of stable complexes with increased specificity and potential efficacy. The docking technique provides valuable insights into binding energy, free energy, and complex stability predictions.

show abstract

Section: Swissdockmentioning

confidence: 99%