Current Computer - Aided Drug Design - Volume 16, Issue 3, 2020

Background: The Monte Carlo method has a wide application in various scientific researches. For the development of predictive models in a form of the quantitative structure-property / activity relationships (QSPRs/QSARs), the Monte Carlo approach also can be useful. The CORAL software provides the Monte Carlo calculations aimed to build up QSPR/QSAR models for different endpoints. Methods: Molecular descriptors are Read More

Aim and Objective: Sulfonamides (sulfa drugs) are compounds with a wide range of biological activities and they are the basis of several groups of drugs. Quantitative Structure-Property Relationship (QSPR) models are derived to predict the logarithm of water/ 1-octanol partition coefficients (logP) of sulfa drugs. Materials and Methods: A data set of 43 sulfa drugs was randomly divided into 3 groups: training, test and validatio Read More

Background: B-RafV600E kinase was identified as an important target in current cancer treatment, and the type II B inhibitors show good qualities in preclinical studies. Therefore, it is very important to discover novel II B inhibitors of B-RafV600E kinase. Methods: In order to discover novel II B inhibitors of B-RafV600E kinase, virtual screening against ZINC database was performed by using a combination of pharmacophore mod Read More

Background: Plant-based drugs provide an outstanding contribution to modern therapeutics, and it is well known that the presence of different phytochemicals is responsible for such pharmacological effects. Carthamus tinctorius L. is one such medicinally important plant whose different solvent extracts have been reported with several pharmacological effects like antibacterial, hepatoprotective, and wound healing. The e Read More

Background: Chemotherapy and radiotherapy have negative effects on normal tissues and they are very expensive and lengthy treatments. These disadvantages have recently attracted researchers to the new methods that specifically affect cancerous tissues and have lower damage to normal tissues. One of these methods is the use of intelligent recombinant fusion toxin. The fusion toxin DTGCSF, which consists of linked Diphth Read More

Background: Prostate cancer is one of the most common tumors in the world and the fifth leading cause of male cancer death. Although the treatment of localized androgen-dependent prostate cancer has been successful, the efficacy of androgen-independent metastatic disease is limited. Curcumin, a natural product, has been found to inhibit the proliferation of prostate cancer cells. Objective: To design curcumin a Read More

Background: The theory of partial order is a branch of Discrete Mathematics and is often seen as pretty esoteric. However, depending on a suitable definition of an order relation, partial order theory has some statistical flavor. Here we introduce the application of partial order for environmental chemistry. Objective: We showed that partial order is an instrument, which at the same time, has both data exploration - and evaluation Read More

Background: The discovery of clinically relevant EGFR inhibitors for cancer therapy has proven to be a challenging task. To identify novel and potent EGFR inhibitors, the quantitative structure-activity relationship (QSAR) and molecular docking approach became a very useful and largely widespread technique for drug design. Methods: We performed the in vitro cytotoxic activity on HEPG-2 cell line and earlier on MCF-7 an Read More

Background: Piperine or piperic acid was isolated from fruits of Piper nigrum and had been reported as pharmacological valuable bioactive constituents. Keeping in view, a series of piperic acid-based N heterocyclic’s derivatives were synthesized and evaluated for antibacterial activity. All these prepared ligands were docked to study the molecular interactions and binding affinities against the protein PDB ID: 5 CDP. Objectiv Read More

Background: Lately, diabetes has become the main health concern for millions of people around the world. Dipeptidyl peptidase-IV (DPP-IV) inhibitors have emerged as a new class of oral antidiabetic agents. Formerly, acridines, N4-sulfonamido-succinamic, phthalamic, acrylic and benzoyl acetic acid derivatives, and sulfamoyl-phenyl acid esters were designed and developed as new DPP-IV inhibitors. Objective: This Read More

Background: Urolithiasis is the process of forming stones in the kidney, bladder, and/or urinary tract. It has been reported that kidney stones are the third most common disorder among urinary diseases. At present, surgical procedures and Extracorporeal Shock Wave Lithotripsy (ESWL) are commonly employed for the treatment of Urolithiasis. The major drawback of these procedures is the recurrence of stones. Methods: T Read More

Background: Insulin-dependent Diabetes Mellitus Type 1 (T1D) also referred to as autoimmune diabetes. T1D is a chronic disease which is characterized by way of insulin deficiency. The deficiency is due to the loss of pancreatic β cells and leads to hyperglycemia. There are many factors which play a significant role in T1D disease pathogenicity including genetic predisposition, the immune system, and environment Read More

Background: The relatedness between the linear equations of thermodynamics and QSAR was studied thanks to the recently elucidated crystal structure complexes between sulfonamide pterin conjugates and dihydropteroate synthase (DHPS) together with a published set of thirty- six synthetic dapsone derivatives with their reported entropy-driven activity data. Only a few congeners were slightly better than dapsone. Read More

Introduction: Rheumatoid Arthritis [RA] is an autoimmune disease that can cause chronic inflammation of the joints. Human DiHydroOrotate DeHydrogenase [DHODH] is a clinically validated drug target for the treatment of Rheumatoid Arthritis. DHODH inhibition results in beneficial immunosuppressant and anti-proliferative effects. Materials and Methods: Leflunomide [LEF] and Brequinar Sodium [BREQ], drugs used i Read More