PEPstrMOD: structure prediction of peptides containing natural, non-natural and modified residues
Background In the past, many methods have been developed for peptide tertiary structure
prediction but they are limited to peptides having natural amino acids. This study describes a …
prediction but they are limited to peptides having natural amino acids. This study describes a …
Use of anticancer peptides as an alternative approach for targeted therapy in breast cancer: a review
Breast cancer is the most common cancer in women worldwide. Traditional therapies are
expensive and cause severe side effects. Targeted therapy is a powerful method to …
expensive and cause severe side effects. Targeted therapy is a powerful method to …
Withanolide A offers neuroprotection, ameliorates stress resistance and prolongs the life expectancy of Caenorhabditis elegans
Withanolide A (steroidal lactone) forms the major constituent of the most popular herbal drug
in Ayurvedic medicine, Ashwagandha. It has been used since ancient times as an …
in Ayurvedic medicine, Ashwagandha. It has been used since ancient times as an …
Mathematical modeling for novel cancer drug discovery and development
Introduction: Mathematical modeling enables: the in silico classification of cancers, the
prediction of disease outcomes, optimization of therapy, identification of promising drug …
prediction of disease outcomes, optimization of therapy, identification of promising drug …
QSAR modeling, docking, ADME and reactivity of indazole derivatives as antagonizes of estrogen receptor alpha (ER-α) positive in breast cancer
To establish a quantitative structure-activity relationship, 54 indazole derivatives were
analyzed by multiple linear regression MLR. The DFT-B3LYP method, with the basis set 6 …
analyzed by multiple linear regression MLR. The DFT-B3LYP method, with the basis set 6 …
In silico designing a candidate vaccine against breast cancer
Breast cancer (BC) is the most common type of women's cancer with a prevalence of about
25%, although it is rare in men (< 1%). Until now, BC therapy approaches have not been …
25%, although it is rare in men (< 1%). Until now, BC therapy approaches have not been …
Understanding the Mechanism of Atovaquone Drug Resistance in Plasmodium falciparum Cytochrome b Mutation Y268S Using Computational Methods
The rapid appearance of resistant malarial parasites after introduction of atovaquone (ATQ)
drug has prompted the search for new drugs as even single point mutations in the active site …
drug has prompted the search for new drugs as even single point mutations in the active site …
Identification of immunogenic consensus T-cell epitopes in globally distributed influenza-A H1N1 neuraminidase
Antigenic drift is the ability of the swine influenza virus to undergo continuous and
progressive changes in response to the host immune system. These changes dictate …
progressive changes in response to the host immune system. These changes dictate …
In silico proteomic characterization of human epidermal growth factor receptor 2 (HER-2) for the mapping of high affinity antigenic determinants against breast cancer
Multiple different approaches are being used to activate the immune system against breast
cancer. Vaccine therapy in general follows the principle that injections of various substances …
cancer. Vaccine therapy in general follows the principle that injections of various substances …
Computational modeling in melanoma for novel drug discovery
Introduction: There is a growing body of evidence highlighting the applications of
computational modeling in the field of biomedicine. It has recently been applied to the in …
computational modeling in the field of biomedicine. It has recently been applied to the in …