Genome-wide comparison and identification of myosin gene family in and .

Myosins are essential components of organelle trafficking in all the eukaryotic cells. Myosin driven movement plays a vital role in the development of pollen tubes, root hairs and root tips of flowering plants. The present research characterized the genes in and by using different computational tools.

Virtual Screening of Phytochemicals by Targeting HR1 Domain of SARS-CoV-2 S Protein: Molecular Docking, Molecular Dynamics Simulations, and DFT Studies.

The recent COVID-19 pandemic has impacted nearly the whole world due to its high morbidity and mortality rate. Thus, scientists around the globe are working to find potent drugs and designing an effective vaccine against COVID-19. Phytochemicals from medicinal plants are known to have a long history for the treatment of various pathogens and infections; thus, keeping this in mind, this study was performed to explore the potential of different phytochemicals as candidate inhibitors of the HR1 domain in SARS-CoV-2 spike protein by using computer-aided drug discovery methods.

Biological perspective of thiazolide derivatives against Mpro and MTase of SARS-CoV-2: Molecular docking, DFT and MD simulation investigations.

Humans around the globe have been severely affected by SARS-CoV-2 and no treatment has yet been authorized for the treatment of this severe condition brought by COVID-19. Here, an research was executed to elucidate the inhibitory potential of selected thiazolides derivatives against SARS-CoV-2 Protease (Mpro) and Methyltransferase (MTase). Based on the analysis; 4 compounds were discovered to have efficacious and remarkable results against the proteins of the interest.

iDRP-PseAAC: Identification of DNA Replication Proteins Using General PseAAC and Position Dependent Features.

DNA replication is one of the specific processes to be considered in all the living organisms, specifically eukaryotes. The prevalence of DNA replication is significant for an evolutionary transition at the beginning of life. DNA replication proteins are those proteins which support the process of replication and are also reported to be important in drug design and discovery.

Optimization of serine phosphorylation prediction in proteins by comparing human engineered features and deep representations.

Deep representations can be used to replace human-engineered representations, as such features are constrained by certain limitations. For the prediction of protein post-translation modifications (PTMs) sites, research community uses different feature extraction techniques applied on Pseudo amino acid compositions (PseAAC). Serine phosphorylation is one of the most important PTM as it is the most occurring, and is important for various biological functions.

iPhosS(Deep)-PseAAC: Identification of Phosphoserine Sites in Proteins Using Deep Learning on General Pseudo Amino Acid Compositions.

Among all the PTMs, the protein phosphorylation is pivotal for various pathological and physiological processes. About 30 percent of eukaryotic proteins undergo the phosphorylation modification, leading to various changes in conformation, function, stability, localization, and so forth. In eukaryotic proteins, phosphorylation occurs on serine (S), Threonine (T) and Tyrosine (Y) residues.

Insights into Machine Learning-based Approaches for Virtual Screening in Drug Discovery: Existing Strategies and Streamlining Through FP-CADD.

Background: Machine learning is an active area of research in computer science by the availability of big data collection of all sorts prompting interest in the development of novel tools for data mining. Machine learning methods have wide applications in computer-aided drug discovery methods. Most incredible approaches to machine learning are used in drug designing, which further aid the process of biological modelling in drug discovery.

DNA evidence in sexual assault cases in Pakistan.

Sexual assault is becoming a global epidemic, affecting close to a billion women throughout the world. This paper explores the challenges in the admissibility of DNA evidence in rape cases in Pakistan. Delays in the medical examination of victims, and improper collection and packaging of evidentiary material, compromise the probative biological evidence.

ADVIT: Using the potentials of deep representations incorporated with grid-based features of dorsum vein patterns for human identification.

The identification of an individual is one of the main applications of forensic science, used in legal settings for deciding cases in courts of law. Different methods have been developed for the identification of a person, including fingerprints, DNA profiling, retina scan, facial features and many others. The reliable and accurate identification mainly relies upon substantial variability of structures and features of evidence corresponding to reference material.

Insights into the inhibitory potential of selective phytochemicals against Mpro of 2019-nCoV: a computer-aided study.

At the end of December 2019, a novel strain of coronavirus, given the name of 2019-nCoV, emerged for exhibiting symptoms of severe acute respiratory syndrome. The virus is spreading rapidly in China and around the globe, affecting thousands of people leading to a pandemic. To control the mortality rate associated with the 2019-nCoV, prompt steps are needed.

A Sequence-Based Predictor of Zika Virus Proteins Developed by Integration of PseAAC and Statistical Moments.

Background: ZIKV has been a well-known global threat, which hits almost all of the American countries and posed a serious threat to the entire globe in 2016. The first outbreak of ZIKV was reported in 2007 in the Pacific area, followed by another severe outbreak, which occurred in 2013/2014 and subsequently, ZIKV spread to all other Pacific islands. A broad spectrum of ZIKV associated neurological malformations in neonates and adults has driven this deadly virus into the limelight.

Analysis of Inhibitor Binding Combined with Reactivity Studies to Discover the Potentially Inhibiting Phytochemicals Targeting Chikungunya Viral Replication.

Background: Chikungunya fever is a challenging threat to human health in various parts of the world nowadays. Many attempts have been made for developing an effective drug against this viral disease and no effective antiviral treatment has been developed to control the spread of the Chikungunya virus (CHIKV) in humans.

Objective: This research is aimed at the discovery of potential inhibitors against this virus by employing computational techniques to study the interactions between non-structural proteins of Chikungunya virus and phytochemicals from plants.

Using CHOU'S 5-Steps Rule to Predict O-Linked Serine Glycosylation Sites by Blending Position Relative Features and Statistical Moment.

Glycosylation of proteins in eukaryote cells is an important and complicated post-translation modification due to its pivotal role and association with crucial physiological functions within most of the proteins. Identification of glycosylation sites in a polypeptide chain is not an easy task due to multiple impediments. Analytical identification of these sites is expensive and laborious.

ForeStatistics: A windows-based feature-rich software program for performing statistics in forensic DNA analysis, paternity and relationship testing.

Forensic science is one of the most modern and applied fields of science, today and comprises of various domains. These include Fingerprints analysis, Questioned document analysis, Forensic DNA and serology, Anthropometry, Cyber and Digital forensics, and many other fields. All these fields aid the process of decision making in the courts of law and legal settings; however, DNA profiling and its analyses are one of the most important aspects of forensic science today.

Three Major Phosphoacceptor Sites in HIV-1 Capsid Protein Enhances its Structural Stability and Resistance Against the Inhibitor: Explication Through Molecular Dynamics Simulation, Molecular Docking and DFT Analysis.

Background: Human Immunodeficiency Virus 1 (HIV-1) is a lentivirus, which causes various HIV-associated infections. The HIV-1 core dissociation is essential for viral cDNA synthesis and phosphorylation of HIV-1 capsid protein (HIV-1 CA) plays an important role in it.

Objective: The aim of this study was to explicate the role of three phosphoserine sites i.

iProtease-PseAAC(2L): A two-layer predictor for identifying proteases and their types using Chou's 5-step-rule and general PseAAC.

Proteases are a type of enzymes, which perform the process of proteolysis. Proteolysis normally refers to protein and peptide degradation which is crucial for the survival, growth and wellbeing of a cell. Moreover, proteases have a strong association with therapeutics and drug development.

Revelation of enzyme activity of mutant pyrazinamidases from Mycobacterium tuberculosis upon binding with various metals using quantum mechanical approach.

Pyrazinamide (PZA) is one of the most potent bacteriostatic drug against tuberculosis, a deadliest disease with high mortality and morbidity rate. PZA metabolizes into its active form pyrazinoic acid (POA) with the help of a metalloenzyme, pyrazinamidase (PZase). Mutagenicity and metal substitution in PZase weakens the binding of PZA with PZase and increases the drug resistance in Mycobacterium tuberculosis.

iPhosH-PseAAC: Identify Phosphohistidine Sites in Proteins by Blending Statistical Moments and Position Relative Features According to the Chou's 5-Step Rule and General Pseudo Amino Acid Composition.

Protein phosphorylation is one of the key mechanism in prokaryotes and eukaryotes and is responsible for various biological functions such as protein degradation, intracellular localization, the multitude of cellular processes, molecular association, cytoskeletal dynamics, and enzymatic inhibition/activation. Phosphohistidine (PhosH) has a key role in a number of biological processes, including central metabolism to signalling in eukaryotes and bacteria. Thus, identification of phosphohistidine sites in a protein sequence is crucial, and experimental identification can be expensive, time-taking, and laborious.

Prediction of antioxidant proteins by incorporating statistical moments based features into Chou's PseAAC.

Antioxidant proteins are considered crucial in the areas of research on life sciences and pharmacology. They prevent damage to cells and DNA which are caused by free radicals. The role of antioxidants in the ageing process makes them more significant in their accurate identification.

SPrenylC-PseAAC: A sequence-based model developed via Chou's 5-steps rule and general PseAAC for identifying S-prenylation sites in proteins.

The protein prenylation (or S-prenylation) is one of the most essential modifications, required for the association of membrane of a plethora of signalling proteins with the key biological process such as protein trafficking, cell growth, proliferation and differentiation. Due to the ubiquitous nature of S-prenylation and its role in cellular functions, any defect in the biosynthesis or regulation of the isoprenoid leads to the occurrence of a variety of diseases including neurodegenerative disorders, metabolic issues, cardiovascular diseases and one of the most fatal diseases, cancer. This depicts the strong biological significance of S-prenylation, thus, the timely and accurate identification of S-prenylation sites is crucial and may provide with possible ways to understand the mechanism of this modification in proteins.

In Silico Inhibition of BACE-1 by Selective Phytochemicals as Novel Potential Inhibitors: Molecular Docking and DFT Studies.

Background: Alzheimer's Disease (AD) has become the most common age-dependent disease of dementia. The trademark pathologies of AD are the presence of amyloid aggregates in neurofibrils. Recently phytochemicals being considered as potential inhibitors against various neurodegenerative, antifungal, antibacterial and antiviral diseases in human beings.

In Silico Computations of Selective Phytochemicals as Potential Inhibitors Against Major Biological Targets of Diabetes Mellitus.

Background: In the past few years, several developments have been made to understand and control the complications and harmful side-effects associated with the disorder diabetes mellitus (DM). Many new steps have been taken in a better understanding of the pathophysiology of the disease. With the advancement in the field of medical sciences, various novel therapies have been developed to efficiently control the pathological effects of diabetes mellitus.

SPalmitoylC-PseAAC: A sequence-based model developed via Chou's 5-steps rule and general PseAAC for identifying S-palmitoylation sites in proteins.

S-Palmitoylation is a uniquely reversible and biologically important post-translational modification as it plays an essential role in a variety of cellular processes including signal transduction, protein-membrane interactions, neuronal development, lipid raft targeting, subcellular localization and apoptosis. Due to its association with the neuronal development, it plays a pivotal role in a variety of neurodegenerative diseases, mainly Alzheimer's, Schizophrenia and Huntington's disease. It is also essential for developmental life cycles and pathogenesis of Toxoplasma gondii and Plasmodium falciparum, known to cause toxoplasmosis and malaria, respectively.

pSSbond-PseAAC: Prediction of disulfide bonding sites by integration of PseAAC and statistical moments.

The structure of protein gains additional stability against various detrimental effects by the presence of disulfide bonds. The formation of correct disulfide bonds between cysteine residues ensures proper in vivo and in vitro folding of the protein. Many cysteine residues can be present in the polypeptide chain of a protein, however, not all cysteine residues are involved in the formation of a disulfide bond, and therefore, accurate prediction of these bonds is crucial for identifying biophysical characteristics of a protein.