Decoding Drug Discovery: Exploring A-to-Z In Silico Methods for Beginners.

The drug development process is a critical challenge in the pharmaceutical industry due to its time-consuming nature and the need to discover new drug potentials to address various ailments. The initial step in drug development, drug target identification, often consumes considerable time. While valid, traditional methods such as in vivo and in vitro approaches are limited in their ability to analyze vast amounts of data efficiently, leading to wasteful outcomes.

Searching possible SARS-CoV-2 main protease inhibitors in constituents from herbal medicines using studies.

The largest threat to civilization since the Second World War is the spread of the new coronavirus disease (COVID-19). Therefore, there is an urgent need for innovative therapeutic medicines to treat COVID-19. Reusing bio-actives is a workable and efficient strategy in the battle against new epidemics because the process of developing new drugs is time-consuming.

Identification of natural diterpenes isolated from Azorella species targeting dispersin B using in silico approaches.

Context: A bacterial biofilm is a cluster of bacterial cells embedded in a self-produced matrix of extracellular polymeric substances such as DNA, proteins, and polysaccharides. Several diseases have been reported to cause by bacterial biofilms, and difficulties in treating these infections are of concern. This work aimed to identify the inhibitor with the highest binding affinity for the receptor protein by screening various inhibitors obtained from Azorella species for a potential target to inhibit dispersin B.

Screening the possible anti-cancer constituents of Hibiscus rosa-sinensis flower to address mammalian target of rapamycin: an in silico molecular docking, HYDE scoring, dynamic studies, and pharmacokinetic prediction.

One of the most common malignancies diagnosed and the leading cause of death for cancer-stricken women globally is breast cancer. The molecular subtype affects therapy options because it is a complex disorder with multiple subtypes. By concentrating on receptor activation, mTOR (mammalian target of rapamycin) can be employed as a therapeutic target.

Discovery of potential mTOR inhibitors from Cichorium intybus to find new candidate drugs targeting the pathological protein related to the breast cancer: an integrated computational approach.

Breast cancer is the most common malignancy among women. It is a complex condition with many subtypes based on the hormone receptor. The mammalian target of the rapamycin (mTOR) pathway regulates cell survival, metabolism, growth, and protein synthesis in response to upstream signals in both normal physiological and pathological situations, primarily in cancer.

In silico molecular docking and dynamic simulation of eugenol compounds against breast cancer.

Breast cancer is one of the most severe problems, and it is the primary cause of cancer-related death in females worldwide. The adverse effects and therapeutic resistance development are among the most potent clinical issues for potent medications for breast cancer treatment. The eugenol molecules have a significant affinity for breast cancer receptors.

Characterization of Tagaran natural clay and its efficiency for removal of cadmium (II) from Sulaymaniyah industrial zone sewage.

The fine fraction of the Tagaran natural clay (TC) from the Kurdistan region of Iraq-Sulaimani was characterized and used to remove Cd ions from industrial swage. Using XRF, XRD, SEM, and FTIR, the dominant clay mineral of the Tagaran clay mineral was identified as saponite, with minor amounts of chlorite. The clay was examined for its efficiency to adsorb and remove (Cd) in the presence of other heavy metal contaminants from Sulaimani industrial zone sewage by a batch method.

The High Efficiency of Anionic Dye Removal Using Ce-Al/Pillared Clay from Darbandikhan Natural Clay.

Natural clay from Darbandikhan (DC) was evaluated in its natural form, after acid activation (ADC), and after pillaring (PILDC) as a potential adsorbent for the adsorption of methyl orange (MO) as a model anionic dye adsorbate. The effect of different clay treatments was investigated using X-Ray Diffraction (XRD), X-Ray Fluorescence (XRF), Scanning Electron Microscope (SEM) and Fourier-Transform Infrared Spectroscopy (FT-IR), and N physisorption analysis. Both acid activation and pillaring resulted in a significant increase in adsorption affinity, respectively.