Artificial receptor-like structures such as molecular imprinted polymers (MIPs) are biomimetic molecules used to replicate target specific antibody-antigen mechanism. In MIPs, selective binding of template molecule can be significantly correlated with lock and key mechanism which play a major role in drug delivery mechanism. The MIPs are biocompatible with high efficiency and are considered in several

Structure-based drug design is a wide area of identification of selective inhibitors of a target of interest. From the time of the availability of three dimensional structure of the drug targets, mostly, the proteins, many computational methods had emerged to address the challenges associated with drug design process. Particularly, drug-likeness, druggability of the target protein, specificity, off-target

Indole alkaloids which are abundance in nature are a significant source of pharmacologically active compounds. Indole alkaloids have the potential to exert the anticancer activity via various antiproliferative mechanisms, and some of them such as Vinblastine and Vincristine have already used in clinic or under clinical evaluations for the treatment of cancers. Therefore, indole alkaloids occupy an

Myoferlin (MYOF), as a member of the ferlin family, is a type II transmembrane protein with a single transmembrane domain at the carbon terminus. Studies have shown that MYOF is involved in pivotal physiological functions related to numerous cell membranes, such as extracellular secretion, endocytosis cycle, vesicle trafficking, membrane repair, membrane receptor recycling, and secreted protein efflux

Lethality due to dengue infection is a global threat. Nearly 400 million people are affected every year, which approximately costs 500 million dollar for surveillance and vector control itself. Many investigations on structure-function relationship of proteins expressed by the dengue virus are being made for more than a decade and had come up with many reports on small molecule drug discovery. In this

BACKGROUND Infectious diseases are a major threat in the developing world and the discovery of novel antimicrobial agents remain to be crucial due to acquired resistance by the microorganisms. Additionally, various diseases can be prevented with antioxidant agents as they can eliminate the harmful effects of reactive oxygen species. OBJECTIVE In this study, it was aimed to synthesize novel compounds

Drug resistance is the major cause of the failure of cancer chemotherapy, so one of the most important features in developing effective cancer therapeutic strategies is to overcome drug resistance. Quinoline moiety has become one of the most privileged structural motifs in anticancer agent discovery since its derivatives possess potential activity against various cancers including drug-resistant cancers

Several proteolytic systems including ubiquitin (Ub)-proteasome system (UPS), chaperone-mediated autophagy (CMA), and macroautophagy are used by the mammalian cells to remove misfolded proteins (MPs). UPS mediates degradation of most of the MPs, where Ub-conjugated substrates are deubiquitinated, unfolded, and pass through the proteasome's narrow chamber, and eventually break into smaller peptides

Testicular cancer is an aggressive malignancy with a rising incidence rate across the globe. Testicular germ cell tumors are the most common diagnoses, and surgical removal of the testes is often a radical necessity along with chemotherapy and radiotherapy. While seminomas are receptive to radiotherapy as well as chemotherapy, non-seminomatous germ cell tumors respond to chemotherapy only. Due to the

Butterfly-shaped structure, as a novel scaffold with an attractive and certain shape, have been widely used in new drug discovery. Tubulin, composing of α- and β-tubulin heterodimers, plays a key role in mitosis and cell division which are regarded as an excellent target for cancer therapy. Currently, a series of butterfly shape diaryl heterocyclic compounds have been reported with strong potential

Monoclonal antibodies (mAbs) have always provided outstanding therapeutic arsenal in the treatment of cancer, be it hematological malignancies or solid tumors. Monoclonal antibodies mediated targeting of cancer genes in general and tumor-suppressor genes in particular have appreciably allowed the possibilities of trafficking these antibodies to specific tumor mechanisms and aim for the pin-pointly

BACKGROUND Chemoinformatics has several applications in the field of drug design, helping to identify new compounds against a range of ailments. Among these are Leishmaniasis, effective treatments for which are currently limited. OBJECTIVE To construct new indole 2-aminothiophene molecules using computational tools and to test their effectiveness against Leishmania amazonensis (sp.). METHODS Based

BACKGROUND Alzheimer's disease (AD), a neurological disorder, is the most common cause of senile dementia. Butyrylcholinesterase (BuChE) enzyme plays a vital role to regulatethe brain acetylcholine (ACh) neurotransmitter, but in the case of Alzheimer's disease (AD), BuChE activity gradually increases in patients with a decrease intheacetylcholine (ACh) concentration via hydrolysis. ACh plays an essential

Due to the increasing prevalence of cancer year by year, and the complexity and refractory nature of the disease itself, it is required to constantly innovate the development of new cancer treatment schemes. At the same time, the understanding of cancers has deepened, from the use of chemotherapy regimens with high toxicity and side effects, to the popularity of targeted drugs with specific targets

Schizophrenia is a severe mental disorder that affects more than 1% of the population worldwide. Dopamine system dysfunction and alterations in glutamatergic neurotransmission are strongly implicated in the aetiology of schizophrenia. To date, antipsychotic drugs are the only available treatment for the symptoms of schizophrenia. These medications, which act as D2-receptor antagonist, adequately address

BACKGROUND Computer-Aided Drug Design (CADD) techniques have garnered a great deal of attention in academia and industry because of their great versatility, low costs, possibilities of cost reduction in in vitro screening and in the development of synthetic steps; these techniques are compared with high-throughput screening, in particular for candidate drugs. The secondary metabolism of plants and

BACKGROUND Alzheimer's disease is characterized by a progressive pattern of cognitive and functional impairment, which ultimately leads to death. Computational approaches have played an important role in the context of drug discovery for anti-Alzheimer therapies. However, most of the computational models reported to date have been focused on only one protein associated with Alzheimer, while relying

BACKGROUND Graph edit distance is a methodology used to solve error-tolerant graph matching. This methodology estimates a distance between two graphs by determining the minimum number of modifications required to transform one graph into the other. These modifications, known as edit operations, have an edit cost associated that has to be determined depending on the problem. OBJECTIVE This study focuses

INTRODUCTION Monoamine oxidase inhibitors (MAOIs) are compounds largely used in the treatment of the Parkinson's disease (PD), Alzheimer's disease and other neuropsychiatric disorders since are closely related to the MAO enzymes activity. The two isoforms of the MAO enzymes, MAO-A and MAO-B are responsible of the degradation of monoamine neurotransmitters and due to this, relevant efforts have been

Alzheimer's disease (AD) is a progressive brain amyloidosis that damages brain regions associated with memory, thinking, behavioral and social skills. Neuropathologically AD is characterized by intraneuronal hyperphosphorylated tau inclusions as neurofibrillary tangles (NFTs), and buildup of extracellular amyloid beta (Aβ) peptide as senile plaques. Several biomarker tests capturing these pathologies

The epidermal growth factor receptor (EGFR) is a transmembrane protein that acts as a receptor of extracellular protein ligands of the epidermal growth factor (EGF/ErbB) family. It has been shown that EGFR is overexpressed by many tumours and correlates with poor prognosis. Therefore, EGFR can be considered as a very interesting therapeutic target for the treatment of a large variety of cancers such

Heart rate variability (HRV) signals are reported associated with the personalized drug response in many diseases such as major depressive disorder, epilepsy, chronic pain, hypertension, etc. But the relationships between HRV signals and the personalized drug response in different diseases and patients are complex and remain unclear. With the fast development of modern smart sensor technologies and

AIMS A series of 8-methoxy ciprofloxacin- hydrazone/acylhydrazone hybrids were evaluated for their activity against a panel of cancer cell lines including HepG2 liver cancer cells, MCF-7, doxorubicin-resistant MCF-7 (MCF-7/DOX) breast cancer cells, DU-145 and multidrug-resistant DU145 (MDR DU-145) prostate cancer cells to seek for novel anticancer agents. BACKGROUND Ciprofloxacin with excellent pharmacokinetic

Opioid signaling plays central role in pain perception. As such, it remains the main target in development of antinociceptive agents, despite serious side effects involved. In recent years, hopes for improved opioid painkillers are rising, together with our understanding of allosterism and biased signaling mechanisms. In this review we focus on recently discovered allosteric modulators of opioid receptors

OBJECTIVE Alzheimer's disease (AD) is a devastating neurodegenerative disorder, characterized by the extracellular accumulations of amyloid beta (Aβ) as senile plaques and intracellular aggregations of tau in the form of neurofibrillary tangles (NFTs) in specific brain regions. In this review, we focus on the interaction of Aβ and tau with cytosolic proteins and several cell organelles as well as associated

Brevifoliol is an abeo-taxane isolated from the Taxus wallichiana needles, eighteen semi-synthetic esters derivatives of brevifoliol were prepared by Steglich esterification and screened for their anti-tubercular potential against Mycobacterium tuberculosis H37Ra avirulent strain. The 3-[chloro (7)] and 3, 5-[dinitro (8)] benzoic acid ester derivatives were most active (MIC 25 ug/ml) against the pathogen

Background The capsid coated protein of Bluetongue virus (BTV) VP2 is responsible for BTVtransmission by the Culicoides vector to vertebrate hosts. Besides, VP2 is responsible for BTVentry into permissive cells and hence plays a major role in disease progression. However, itsmechanism of action is still unknown. Objective The present investigation aimed to predict the3D structure of Viral Protein 2

Glycogen Synthase Kinase 3 (GSK3) is one of the Serine/Threonine protein kinases that has gained a lot of attention for its role in a variety of pathways. It has two isoforms, GSK3α and GSK3β. However, GSK3β is highly expressed in different areas of the brain and has been implicated in Alzheimer's disease as it is involved in tau phosphorylation. Due to its high specificity concerning substrate recognition

Cyclin-dependent kinases (CDKs) is a group of multifunctional enzymes consisting of catalytic and regulatory subunits. The regulatory subunit, cyclin remain dissociated under normal circumstances, complexation of cyclin with the catalytic subunit of CDK leads to its activation for phosphorylation of protein substrates. The primary role of CDKs is in the regulation of the cell cycle. Retinoblastoma

Like other human pathogenic viruses, coronavirus SARS-CoV-2 employs sophisticated macromolecular machines for viral host cell entry, genome replication and protein processing. Such machinery encompasses SARS-CoV-2 envelope spike (S) glycoprotein required for host cell entry by binding to the ACE2 receptor, viral RNA-dependent RNA polymerase (RdRp) and 3-chymotrypsin-like main protease (3Clpro/Mpro)

The fast-growing outbreak of the 2019 novel coronavirus (2019-nCoV), which originated from Wuhan locating in central China at the end of 2019, spread to multiple cities in merely a month. Although the mortality of this disease was lower than that of SARS, the incredible contagiousness was much higher than SRAS-CoV. Because of the tremendous clout of 2019-nCoV, it is essential to hold more details about

Despite similar distribution patterns and intracellular events observed in the nociceptin/orphanin FQ peptide (NOP) receptor and other opioid receptors, NOP receptor activation displays unique pharmacological profiles. Several researchers have identified a variety of peptide and non-peptide ligands to determine the functional roles of NOP receptor activation and observed that NOP receptorrelated ligands

BACKGROUND In cancer chemotherapy, conventional drugs aim to target the rapidly growing and dividing cells at the early stages. However, at an advanced stage, cancer cells become less susceptible because of the multidrug resistance and the recruitment of alternative salvage pathways for their survival. Besides, owing to target non-selectivity, healthy proliferating cells also become vulnerable to the

Kinases remain one of the major attractive therapeutic targets for a large number of indications such as cancer, rheumatoid arthritis, cardiac failure and many others. Design and development of kinase inhibitors (ATP-competitive, allosteric or covalent) is a clinically validated and successful strategy in the pharmaceutical industry. . The perks come with limitations, particularly development of resistance

BACKGROUND AND OBJECTIVE The recent alarming reports relating to "opioid crisis" necessitates the development of safer and effective analgesics without unwanted side effects. Thus, there needs to be alternative target or strategy for the development of drugs for the treatment of opioid use/abuse. As one of the novel targets, in these two decades, ligands targeting opioid receptor "heteromerization"

BACKGROUND Alzheimer's disease (AD) is a chronic neurodegenerative disorder and the characteristics of this devastating disorder include the progressive and disabling deficits in the cognitive functions including reasoning, attention, judgment, comprehension, memory, and language. OBJECTIVE In this article, we have focused on the recent progress that has been achieved in the development of an effective

Gynecologic cancers, including cervical, primary peritoneal, ovarian, uterine/endometrial, vaginal and vulvar cancers and gestational trophoblastic disease, are characterized by abnormal cell proliferation in female reproductive cells. Due to the variable pathology of these cancers and the lack of appropriate screening tests in developing countries, cancer diagnosis can be reported in advanced stages

BACKGROUND Alzheimer's disease (AD) is one of the neurodegenerative diseases and has been hypothesized to be a protein misfolding disease. In the generation of AD, β-secretase, γ-secretase, and tau protein play an important role. A literature search reflects ever increasing interest in the design and development of anti-AD drugs targeting β-secretase, γ-secretase, and tau protein. OBJECTIVE The objective

BACKGROUND The occurrence of secondary neurodegeneration has exclusively been observed after the first incidence of stroke. In humans and rodents, post-stroke secondary neurodegeneration (SND) is an inevitable event that can lead to progressive neuronal loss at a region distant to initial infarct. SND can lead to cognitive and motor function impairment, finally causing dementia. The exact pathophysiology