Transferrin binding protein-B from <i>Neisseria meningitidis</i> C as a novel carrier protein in glycoconjugate preparation: an <i>in silico</i> approach

Karale, Abhijeet; Lokhande, Kiran Bharat; Shende, Niraj; Swamy, K. Venkateswara; Dhere, Rajeev; Nawani, Neelu; Mallya, Asha D.

doi:10.1080/07391102.2021.1994878

Cited by 3 publications

(1 citation statement)

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“…In brief, the site score determines the propensity of the site to bind ligands tightly, which in our case is 1 or near 1, this is said to be a good score for ideal active site determination. The projected active site's druggability scores for all the receptors provided strong evidence that it possesses drug-like physicochemical characteristics that will allow ligands to interact with it in a productive way [49].…”

Section: Resultsmentioning

confidence: 99%

Discovery of potent inhibitors against monkeypox's major structural proteins using high throughput virtual screening, large scale molecular dynamics and DFT calculations

Lokhande

Shrivastava

Singh

2022

Preprint

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While the COVID-19 pandemic is still plaguing humanity, a case of the monkeypox virus (MPXV) was reported to the WHO on May 7, 2022. An enveloped double-stranded DNA virus belongs to the genus Orth poxvirus. A viral zoonotic infection known as monkeypox has been a serious risk to public health, especially in Africa. However, it has recently spread to other continents, so it might soon become a worldwide problem. On July 21, 2022, the World Health Organization (WHO) proclaimed the human monkeypox viral infection a Public Health Emergency of International Concern (PHEIC). There is an increased risk of transmission of the virus because there is a lack of effective treatment that cures the disease. To stop the multi-country outbreak from spreading, it is important to discover effective medications urgently. The objective of the current study is to swiftly find new treatments for the monkeypox virus using advanced computational approaches. By investigating five potential MPXV targets (DNA ligase, Palmytilated EEV membrane protein, Scaffold protein D13, Thymidylate Kinase, and Viral core cysteine proteinase), this research was carried out using cutting-edge computational techniques against human monkeypox virus infection. Here we present the accurate 3D structures and their binding cavities of the selected targets with higher confidence. Molecular docking and MD simulation analysis revealed the top five potential lead compounds with higher binding affinity and stability toward selected targets. Binding free energy calculations and other essential dynamics analysis supports the finding. Key findings from this study are beneficial for medical scientists and experimental biologistsin drug development for the treatment of human MPXV.

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Section: Resultsmentioning

confidence: 99%