BACKGROUND Genetic algorithm being a famous evolutionary algorithm, multiple objectives of drug design are solved using weighted sum approach. OBJECTIVE To design a computational tool for the de novo design of novel drug-like molecules to aid in the discovery of new drugs using Genetic algorithm and chemical fragment library and reference molecules. METHOD Multi-objective optimization using genetic

BACKGROUND Euterpe oleracea Martius, popularly known as açaí, is a fruit rich in α-tocopherols, fibers, lipids, mineral ions and polyphenols. It is believed that the high content of polyphenols, specially flavonoids, provides several health-promoting effects to the açaí fruit, including anti-inflammatory, immunomodulatory, antinociceptive and antioxidant properties. Most of flavonoids are antioxidant

BACKGROUND For the past several decades, we are remarking presence of the tuberculosis (TB) as the most common infectious disease leading mortality. OBJECTIVE Hydrazone containing azometine group (-NHN=CH-) compounds has been reported for broad range of bioactivities such as antiplatelet, analgesic, antiinflammatory, anticonvulsant, antidepressant, antimalarial, vasodilator , antiviral and antimicrobial

BACKGROUND Brucellosis is an economically important zoonotic disease caused by the gram negative bacteria belonging to the genus Brucella. Medicinal plants are well known for a wide variety of potential antimicrobial agents that can be used as anti-microbial drugs. METHOD In the present study, crude ethanol and methanol extracts of local plants (Berberies lyceum and Fagonia cretica) were tested in

INTRODUCTION Tyrosine threonine kinase (TTK1) is a key regulator of chromosome segregation. TTK targeting received recent concern for the enhancement of possible anticancer therapies. OBJECTIVE In this regard we employed our well-known method of QSAR-guided selection of best crystallographic pharmacophore(s) to discover considerable binding interactions that anchore inhibitors into TTK1 binding site

Leflunomide (LFM) and its active metabolite, teriflunomide (TFM), have drawn a lot of attention for their anticancer activities, treatment of rheumatoid arthritis and malaria due to their capability to inhibit dihydroorotate dehydrogenase (DHODH) and Plasmodium falciparum dihydroorotate dehydrogenase (PfDHODH) enzyme. In this investigation, the strength of intramolecular hydrogen bond (IHB) in five

AIM AND OBJECTIVE The main objective of the study was to develop the Quantitative Structure Activity Relationship (QSAR) and pharmacophoric model by using data obtained from HT-29 cells study for the scientific community to develop potent lead molecule. MATERIALS AND METHODS Common pharmacophore model, atom-based 3D-QSAR, and molecular dynamic (MD) simulation were carried out via computational techniques

In this study, the anti-CRC activities of 40 glycyrrhetinic acid derivatives were proposed and evaluated by the molecular docking method, which allowed the flexibility of both ligand-receptor, with twelve CRC-related targets. The proposed derivatives, which clearly distinguish isomers at position 18 as well as the different tautomers, were divided into five groups including (1) glycyrrhetinic acid

BACKGROUND Cancer is caused by three factors: Nutrition, inflammation and cigarette smoke. This study in rat experimental models would enable us to understand the mechanism of lung cancer caused by NNK to which humans are continuously exposed, help us understand possible molecular targets, design drugs for humans against lung cancer. AIM A lung cancer model was developed by administering tobacco specific

BACKGROUND The Non-Small Cell Lung Cancer (NSCLC) alone is responsible for the sovereignty of demises worldwide related to the other cancers.ROS1 is a receptor tyrosine kinase (RTK), eminently recognized as the stereotyped oncogenic driver. These RTKs trigger an array of physiological regulations via cellular signal transduction pathways which are crucial for the cancer development. This attributed

2019-nCoVis a novel coronavirus was isolated and identified in 2019 in Wuhan, China. On 17 February and according to the world health organization, a number of 71 429 confirmed cases worldwide, among them 2162 new cases recorded in the last 24 hours. One month later the confirmed cases jumped to 179111, with 11525new cases in the last 24 hours, with 7426total deaths. There is no drug or vaccine for

AIMS The aim of the study is to develop new SIRT1 activator compounds, for this aim we used virtual screening and molecular dynamics methods, which have been important tools for new hit compound search. BACKGROUND Recently, with the progress of computing technology, it has been possible to obtain higher efficiency and lower costs for drug discovery. With in silico research and drug design, there is

AIM To screen zinc database for structurally similar molecules to compound 23 that targets DJ1 for use as a neuroprotective agent for Parkinson's disease. BACKGROUND Parkinson's disease (PD), the second most common chronic neurodegenerative disorder characterized by progressive loss of dopaminergic neurons of the substantia nigra. To date, several proteins account for the recessive familial PD-forms

OBJECTIVE The present study is carried out to screen the anticholinesterase effect of the total alkaloids of L. sativum seeds and other plants, and studied the ability of Lepidine B to inhibit AChE, BuChE, BACE and MAGL. and the main interactions in inhibitor-enzyme complex. METHOD Inhibitory effect extracts from Lepidium sativum, Juniperus phoenicea and Juniperus oxycedrus on acetylcholinesterase

Tuberculosis is one of the leading cause for deaths due to infectious disease worldwide. There is an urgent need for developing new drugs due to the rising incidents of drug resistance. Triazoles have previously been reported to show antitubercular activity. Various computational tools pave the way for a rational approach in understanding the structural importance of these compounds in inhibiting Mycobacterium

BACKGROUND Heart attack predominantly occurs during the last phase of sleep and early morning hours, causing millions of death worldwide. Hydrochlorothiazide (HCTZ) is recommended drug for the prevention of heart disease but its long action (>4 h) dosage form is lacking in the commercial market and development of extended-release formulation may have industrial significance. Regulatory agencies emphasize

BACKGROUND Liver cancer is otherwise known as Hepatic cancer which originated from the liver. Hepatocellular carcinoma (HCC) is the common primary Liver cancer and is one of the emerging problems worldwide. Very few treatments are available to treat HCC, because the molecular mechanism and other HCC mechanisms are still unclear. Cyclooxygenase 2 (COX-2), one of the most promising targets for Hepatocellular

BACKGROUND IC50 is one of the most important parameters of a drug. But, it is very difficult to predict this value of a new compound without experiment. There are only a few QSAR based methods available for IC50 prediction which is also highly dependable on huge number of known data. Thus, there is an immense demand for a sophisticated computational method of IC50 prediction, in the field of in-silico

Medicinal plants are the basic source of medicinal compounds traditionally used for the treatment of human diseases. Calotropis gigantea a medicinal plant belonging to the family of Apocynaceae in the plant kingdom and subfamily Asclepiadaceae usually bearing multiple medicinal properties to cure a variety of diseases. BACKGROUND The Peptide Mass Fingerprinting (PMF) identifies the proteins from a

INTRODUCTION Short bowel syndrome (SBS) is a disabling condition which occurs following the loss of substantial portions of intestine leading to inadequate absorption of nutrients and fluids. Teduglutide is the only drug which has been FDA-approved for long-term treatment of SBS. This medicine exerts its biological effects through binding to the GLP-2 receptor. METHODS The current study aimed to use

OBJECTIVE(S) Azole antifungal agents, which are widely used as antifungal antibiotics, inhibit cytochrome P450 sterol 14α-demethylase (CYP51). Nearly all azole antifungal agents are N-substituted azoles. In addition, an azolylphenalkyl pharmacophore is uniquely shared by all azole antifungals. Due to importance of nitrogen atom of azoles (N-3 of imidazole and N-4 of triazole) in coordination with heme

BACKGROUND View to its interesting role in the peptidoglycan biosynthesis pathway the enzyme UDP-N- acetylglucosamine enolpyruvyl transferase is an attractive target to develop new antibacterial agents, it catalyzes the first key step of this pathway and its inhibition leads to the bacterial cell death. Fosfomycin is known as the natural inhibitor of MurA. OBJECTIVE Call new inhibitors of MurA by virtual

BACKGROUND Cancer is the leading cause of death in the current decade. With the advancement in scientific technologies various treatments had been introduced but they suffer from numerous side effects. The root cause of cancer is alteration in the cell cycle which generates cancerous cells. Development of new lead which specifically target cancerous cells is needed to reduce the side effect and to

BACKGROUND Hospital acquired (HA) infections are caused due to E. coliwhich is resistant to multiple drugs particularly to fluroquinolone class of drugs. Urinary tract infections (UTI) affects people in the community and in hospitals. 150 million people per annum are suffering from UTI worldwide. METHODS In this present study we designed 36 novel coumarin derivatives, also we predicted pharmacokinetic

AIM To generate and validate predictive models for blood brain permeation (BBB) of CNS molecules using QSPR approach. BACKGROUND Prediction of molecules crossing BBB remain a challenge in drug delivery. Predictive models are designed for evaluation of set of preclinical drugs which may serve as alternatives for determining BBB permeation by experimentation. OBJECTIVE The objective of present study

Aims Synthesis of pyrrolo[1,2-d][1,4]benzoxazines and pyrrolo[1,2-a]pyrazines using magnetic nanoparticles. Background One-pot, three component reaction for the synthesis of pyrrolo[1,2- d][1,4]benzoxazines and pyrrolo[1,2-a]pyrazines reported. For the synthesis of pyrrolo[1,2- d][1,4]benzoxazines used of 2-aminophenols, dialkylacetylenedicarboxylates and β-nitrostyrene derivatives and Pyrrolo[1,2-a]pyrazines

OBJECTIVE To screen the selected phytochemicals against diabetes by docking studies in comparison with experimental analysis. METHODS Ethanol crude extract has been obtained from the leaves of C.intybus and its chemical compounds were identified using GC- MS. Docking studies were carried out for selected phytochemicals to find the binding affinity and H-bond interaction using Scrodinger suite. Dynamic

BACKGROUND Diarylquinolines like Bedaquiline have shown promising antitubercular activity by their action of Mycobacterial ATPase. OBJECTIVE The structural features necessary for good antitubercular activity for a series of quinoline derivatives were explored through computational chemistry tools like QSAR and combinatorial library generation. In the current study, 3-Chloro-4-(2-mercaptoquinoline-

BACKGROUND Breast cancer (BC) is a leading cause of cancer-related deaths in women next to skin cancer. Estrogen receptors (ERs) play an important role in the progression of BC. Current anticancer agents have several drawbacks such as serious side effects and the emergence of resistance to chemotherapeutic drugs. As coumarins possess minimum side effect along with multi-drug reversal activity, it has

INTRODUCTION Glyoxalase system is ubiquitous system in human cells which has been examined thoroughly for its role in cancerous diseases. It detoxifies endogenous harmful metabolites, mainly methylglyoxal (MG) into non-toxic bystanders. In previous work, our group has explored a series of compounds against glyoxalase I protein. METHOD In this research, highthroughput screening approach was used to

A series of new heteroaryl thiazolidine-4-one derivatives were designed and subjected to in-silico prioritization using various virtual screening strategies. Two series of thiazolidinone derivatives were synthesized and screened for their in-vitro antitubercular, anticancer, antileishmanial and antibacterial (Staphylococcus aureus; Streptococcus pneumonia; Escherichia coli; Pseudomonas aeruginosa)

BACKGROUND Multi drug-resistant tuberculosis is a major health threat to humans. Whole genome sequencing of several isoniazid (INH) resistant strains of M. tuberculosis revealed mutations in several genes. Rv1592c was demonstrated as lipolytic enzyme and its expression was up-regulated during isoniazid (INH) treatment. The valine at position 430 of Rv1592c was mutated to alanine frequently in the INH

BACKGROUND Quetiapine fumarate, a 2nd generation anti-psychotic drug has oral bioavailability of 9% because of hepatic first pass metabolism. Reports suggest that co-administration of drugs with lipids affects their absorption pathways, enhances lymphatic transport thus bypassing hepatic first-pass metabolism resulting in enhanced bioavailability. OBJECTIVE The present work aimed at developing, and

BACKGROUND Glycogen synthase kinase-3 (GSK3) is associated with various key biological processes and has been considered as an important therapeutic target for the treatment of many diseases. Great efforts have been made on the development of GSK3 inhibitors, especially ATP-competitive GSK3β inhibitor, but it is still a great challenge to develop selective GSK3β inhibitors because of the high sequence

INTRODUCTION Androgen Receptor (AR) plays a pivotal role in the development of male sex and contributes to prostate cancer growth. Different from other nuclear receptors that bind to the co-regulator LxxLL motif in coregulator peptide interaction, the AR Ligand Binding Domain (LBD) prefers to bind to the FxxLF motif. BUD31, a novel co-regulator with FxxLF motif, has been demonstrated to suppress wild-type

AIMS AND OBJECTIVES QSPR models establish relationships between different types of structural information to their observed properties. In the present study the relationship between the molecular descriptors and quantum properties of cycloalkanes is represented. MATERIALS AND METHODS Genetic Algorithm (GA) and Multiple Linear Regressions (MLR) were successfully developed to predict quantum properties

BACKGROUND There are over 44 million persons who suffer with Alzheimer's disease (AD) worldwide, no existence of cure and only symptomatic treatments are available for it. The aim of this study is to evaluate the anti-Alzheimer potential of designed AChEI analogues using computer simulation docking studies. AChEIs are the most potential standards for treatment of AD, because they have proven efficacy

BACKGROUND Microtubules are dynamic filamentous cytoskeletal structures which play several key roles in cell proliferation and trafficking. They are supposed to contribute in the development of important therapeutic targeting tumor cells. Chalcones are important group of natural compounds abundantly found in fruits & vegetables that are known to possess anticancer activity. We have used QSAR and docking

INTRODUCTION Carboxyalkyl flavonoids derivatives are considered as effective inhibitors in reducing post-prandial hyperglycaemia. METHODS Combined with Density Functional Theory (DFT) and the theory of Atoms in Molecules (AIM), molecular docking and charge density analysis are carried out to understand the molecular flexibility, charge density distribution and the electrostatic properties of these

Background H+/K+ ATPase a protein present in the gastric parietal cells is a better targetfor the prevention and treatment of gastric ulcer. Plant flavonoids have been reported to elicitanti-ulcer activity by inhibiting the proton pump as well as by antioxidant defense mechanism. Methodology Chloroform fraction of hydro-alcoholic extract of passion fruit was screened for protonpump inhibitory assay

BACKGROUND Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (Pin1) is an enzyme that isomerizes phosphorylated serine or threonine motifs adjacent to proline residues. Pin1 has important roles in several cellular signaling pathways, consequently impacting the development of multiple types of cancers. METHODS Based on the previously reported inhibitory activity of pentacyclic triterpenoids isolated

BACKGROUND Lassa virus (LV) infection is a endemic disease from West Africa posing threat to the entire world. A thorough understanding of the mechanistic workings of the genome products of LV may be key to developing drugs candidates for the treatment of LV infection. METHODS Molecular dynamics simulation has been used to provide insight into the mechanistic basis for total loss of ssRNA interaction

Background: Obesity is one of serious health condition in the world which contributes too many of chronic diseases. The inhibition of pancreatic lipase is one of promising treatment of obesity problem.Objective: The present study was designed to investigate anti-porcine pancreatic lipase effect of isolated compounds from Aquilaria subintegra and its mechanism.Method: The isolation of crude extract

Background Dipeptidyl peptidase IV has been reported to be an important target for the development and discovery of new therapies for diabetes mellitus type II. Objective The main aim of this study is to discover chemical entities that target the inhibition of DPP IV and feature potent hypoglycemic action. Methods A structure-based virtual screening was applied to discover new hypoglycemic agents.

Small interfering RNAs (siRNAs) are known as common used targeting mRNAs tools for suppressing gene expression. Since signal transducer and activator of transcription 4 (STAT4) is considered as a significant transcription factor for generation and differentiation of Th1 cells during vascular dysfunction and atherosclerosis, suppressing STAT4 could represent novel immunomodulatory therapies against