Nanoinformatics: An Emerging Trend in Cancer Therapeutics

Shah

Informatics in Medicine Unlocked

et al. 2022

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Section: Resultsmentioning

confidence: 99%

Unravelling Vitamin B12 as a potential inhibitor against SARS-CoV-2: A computational approach

Shah

Informatics in Medicine Unlocked

et al. 2022

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“…The molecular dynamics simulation approach has been systematically employed to inspect features of conformational changes leading to modifications in protein-ligand interactions, molecular dynamics, and protein folding [26]. In this study, according to SOM clustering and network-based polypharmacology analysis, it was found that GS-441524 can be repurposed on human furin without many complications as per the available pieces of information today.…”

Section: Insight Into Structural Perturbation and Interaction Profile...mentioning

confidence: 99%

Artificial Neural Network-Based Study Predicts GS-441524 as a Potential Inhibitor of SARS-CoV-2 Activator Protein Furin: a Polypharmacology Approach

Das

Appl Biochem Biotechnol

et al. 2022

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Furin, a pro-protein convertase, plays a significant role as a biological scissor in bacterial, viral, and even mammalian substrates which in turn decides the fate of many viral and bacterial infections along with the numerous ailments caused by cancer, diabetes, inflammations, and neurological disorders. In the wake of the current pandemic caused by the virus SARS-CoV-2, furin has become the center of attraction for researchers as the spike protein contains a polybasic furin cleavage site. In the present work, we have searched for novel inhibitors against this interesting human target from FDA-approved antiviral. To enhance the selection of new inhibitors, we employed Kohonen's artificial neural network-based self-organizing maps for ligand-based virtual screening. Promising results were obtained which can help in drug repurposing and network pharmacology studies can address the errors generated due to promiscuity/polypharmacology. We found 15 existing FDA antiviral drugs having the potential to inhibit furin. Among these, six compounds have targets on important human proteins (LDLR, FCGR1A, PCK1, TLR7, DNA, and PNP). The role of these 15 drugs inhibiting furin can be established by studying further on patients infected with number of viruses including SARS-CoV-2. Here we propose two promising candidate FDA drugs GS-441524 and Grazoprevir (MK-5172) for repurposing as inhibitors of furin. The best results were observed with GS-441524.

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“…The molecular dynamics simulation approach has been systematically employed to inspect features of conformational changes leading to modi cations in protein-ligand interactions, molecular dynamics, and protein folding (23). In this study, according to SOM clustering and network-based polypharmacology analysis, Grazoprevir and GS-441524 can be repurposed on human furin without many complications as per the available pieces of information today.…”

Section: Unraveling Furin Inhibitor By Network-based Polypharmacology Studymentioning

confidence: 99%

Artificial neural network-based study predicts GS-441524 as a potential inhibitor of SARS COV-2 activator protein furin: A polypharmacology approach

Das

et al. 2021

Preprint

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