Pharmacoinformatics-based identification of potential bioactive compounds against Ebola virus protein VP24

Kwofie, Samuel K.; Broni, Emmanuel; Teye, Joshua; Quansah, Erasmus; Issah, Ibrahim; Wilson, Michael D.; Miller, Whelton A.; Tiburu, Elvis K.; Bonney, Joseph Humphrey Kofi

doi:10.1016/j.compbiomed.2019.103414

Cited by 38 publications

(38 citation statements)

References 99 publications

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“…The structural vaccinological analysis and computational validation of the vaccine candidate were also performed against the Mayaro virus [ 27 ]. In considerate to the human pathogenic viruses (West Nile virus and Ebola virus) specific peptide-based vaccine has been developed by employing immuno-pharmacoinformatic techniques [ 28 , 29 ].…”

Section: Discussionmentioning

confidence: 99%

A SARS-CoV-2 vaccine candidate: In-silico cloning and validation

Bhattacharya

Sharma

Patra

et al. 2020

Informatics in Medicine Unlocked

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SARS-CoV-2 is spreading globally at a rapid pace. To contain its spread and prevent further fatalities, the development of a vaccine against SARS-CoV-2 is an urgent prerequisite. Thus, in this article, by utilizing the in-silico approach, a vaccine candidate for SARS-CoV-2 has been proposed. Moreover, the effectiveness and safety measures of our proposed epitopic vaccine candidate have been evaluated by in-silico tools and servers (AllerTOP and AllergenFP servers). We observed that the vaccine candidate has no allergenicity and successfully combined with Toll-like receptor (TLR) protein to elicit an inflammatory immune response. Stable, functional mobility of the vaccine-TLR protein binding interface was confirmed by the Normal Mode Analysis. The in-silico cloning model demonstrated the efficacy of the construct vaccine along with the identified epitopes against SARS-CoV-2. Taken together, our proposed in-silico vaccine candidate has potent efficacy against COVID-19 infection, and successive research work might validate its effectiveness in in vitro and in vivo models.

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Section: Discussionmentioning

confidence: 99%

A SARS-CoV-2 vaccine candidate: In-silico cloning and validation

Bhattacharya

Sharma

Patra

et al. 2020

Informatics in Medicine Unlocked

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“…Since the 2014 EBOV outbreak in West Africa responsible for over 11,000 deaths in ten countries, no vaccine or drug has been approved [ 195 ]. Recent research suggests that plant-derived natural products and structurally similar small molecules are worthy of closer inspection [ 196 ]. In particular, seven small natural compounds were selected for testing against EBOV [ 197 ].…”

Section: Natural Compounds Against Emerging and Re-emerging Virusesmentioning

confidence: 99%

Antiviral Activity Exerted by Natural Products against Human Viruses

Musarra‐Pizzo

Pennisi

Ben-Amor

et al. 2021

Viruses

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Viral infections are responsible for several chronic and acute diseases in both humans and animals. Despite the incredible progress in human medicine, several viral diseases, such as acquired immunodeficiency syndrome, respiratory syndromes, and hepatitis, are still associated with high morbidity and mortality rates in humans. Natural products from plants or other organisms are a rich source of structurally novel chemical compounds including antivirals. Indeed, in traditional medicine, many pathological conditions have been treated using plant-derived medicines. Thus, the identification of novel alternative antiviral agents is of critical importance. In this review, we summarize novel phytochemicals with antiviral activity against human viruses and their potential application in treating or preventing viral disease.

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“…ESOL logS quantifies the aqueous solubility of a molecule (Daina et al, 2017). HA and curcumin were predicted to possess good gastrointestinal (GI) absorption implying a high possibility of enhanced absorption of orally administered drugs into the intestinal tract and the bloodstream (Kwofie et al, 2019). The Abbot Bioavailability scores of the compounds were also determined.…”

Section: In Silico Pharmacokinetic Properties Predictionmentioning

confidence: 99%

Leishmanicidal Potential of Hardwickiic Acid Isolated From Croton sylvaticus

et al. 2020

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Leishmania is a parasitic protozoon responsible for the neglected tropical disease Leishmaniasis. Approximately, 350 million people are susceptible and close to 70,000 death cases globally are reported annually. The lack of effective leishmanicides, the emergence of drug resistance and toxicity concerns necessitate the pursuit for effective antileishmanial drugs. Natural compounds serve as reservoirs for discovering new drugs due to their chemical diversity. Hardwickiic acid (HA) isolated from the stembark of Croton sylvaticus was evaluated for its leishmanicidal potential against Leishmania donovani and L. major promastigotes. The susceptibility of the promastigotes to HA was determined using the 3-[4,5-dimethylthiazol-2-yl]-2,5-diphenyltetrazolium bromide/phenazine methosulfate colorimetric assay with Amphotericin B serving as positive control. HA showed a significant antileishmanial activity on L. donovani promastigotes with an IC 50 value of 31.57± 0.06 µM with respect to the control drug, amphotericin B with IC 50 of 3.35 ± 0.14 µM). The cytotoxic activity was observed to be CC 50 = 247.83 ± 6.32 µM against 29.99 ± 2.82 µM for curcumin, the control, resulting in a selectivity index of SI = 7.85. Molecular modeling, docking and dynamics simulations of selected drug targets corroborated the observed antileishmanial activity of HA. Novel insights into the mechanisms of binding were obtained for trypanothione reductase (TR), pteridine reductase 1 (PTR1), and glutamate cysteine ligase (GCL). The binding affinity of HA to the drug targets LmGCL, LmPTR1, LdTR, LmTR, LdGCL, and LdPTR1 were obtained as-8.0,-7.8,-7.6,-7.5,-7.4 and-7.1 kcal/mol, respectively. The role of Lys16, Ser111, and Arg17 as critical residues required for binding to LdPTR1 was reinforced. HA was predicted as a Caspase-3 stimulant and Caspase-8 stimulant, implying a possible role in apoptosis, which was shown experimentally that HA induced parasite death by loss of

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Pharmacoinformatics-based identification of potential bioactive compounds against Ebola virus protein VP24

Cited by 38 publications

References 99 publications

A SARS-CoV-2 vaccine candidate: In-silico cloning and validation

A SARS-CoV-2 vaccine candidate: In-silico cloning and validation

Antiviral Activity Exerted by Natural Products against Human Viruses

Leishmanicidal Potential of Hardwickiic Acid Isolated From Croton sylvaticus

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