In-silico designing of a potent ligand molecule against PTEN (Phosphatase and tensin homolog) implicated in Breast Cancer

Breast cancer has been attributed to be the second most common malignancy in females worldwide after skin cancer associated with a significantly high mortality rate. Tumor suppressor genes have an indispensable role in maintaining genomic integrity as well as cell cycle regulation. Phosphatase and tensin homolog deleted on chromosome ten (PTEN) is one of the most frequently mutated human tumor suppressor genes, implicated in cell growth, survival, and suppressing tumor formation. As the tumor progresses to more advanced stages, genetic alterations tend to increase one such alteration is the mutation of the PTEN gene which is linked to programmed cell death and maintenance of cell cycle regulation. There is a syndrome known as Cowden syndrome associated with a high risk of breast cancer which is a result of an outcome of germline mutations in the PTEN gene. Loss of PTEN activity, either at the protein or genomic level, has been related to many primary and metastatic malignancies including breast cancer. This study focuses on developing a potential bioavailable ligand inhibitory molecule for PTEN, using a computer-aided drug design approach (CADD). A library of developed ligands consisting of 50 potential molecules was screened to find a potential candidate to be used for second generation drug development. Among them, LIG28 was adjudged as the most effective and potential PTEN inhibitor given its maximum binding affinity of ΔG -5.96Kcal/mole with a lower RMSD value. Carmer’s Rule of toxicity further revealed the compatibility and non-toxicity of the molecule. These observations underscore the importance of PTEN as a target in the development of tumorigenesis and the prognosis of breast cancer

Molecular Docking studies of Apigenin, Kaempferol, and Quercetin as potential target against spike receptor protein of SARS COV

COVID-19 has been categorized as a pandemic in early 2020 and is known to cause by Severe Acute Respiratory Syndrome Coronavirus (SARS–CoV2). Numerous investigators and people in the scientific community are trying to find a superlative way to avert and cure the ailment by using phytochemicals. Abundant studies have revealed that flavonoids can be very operative in averting virus-mediated infection. The purpose of this study was to accomplish molecular docking studies among plant-derived flavonoids (Apigenin, Kaempferol, and Quercetin) and spike receptor (PDB ID: 2AJF) protein of coronavirus. Pyrx virtual screening tool and biovia discovery studio visualizer were utilized in the current molecular docking investigations. Outcomes of docking studies exposed that selected phytochemicals have interacted with targeted spike receptor protein with binding energies in the range of -6.3 to -7.3 kcal. In conclusion among the various selected ligands, quercetin may be a better inhibitor for the deactivation of SARS-Coronavirus

In silico targeting of osmoporin protein of Salmonella to identify anti-Salmonellosis phyto-compounds

Salmonella enterica serotype typhi is a gram-negative, rod-shaped bacterium, and has flagella with the human body as its only reservoir. Typhoid fever was found to cause 21.7 million illnesses and 216,000 fatalities worldwide in 2000, and the International Vaccine Institute estimated 11.9 million cases and 129,000 deaths in low- and middle-income countries in 2010. More than 10 million patients were infected with S. typhi each year and the mortality rate is associated with more than 0.1 million patients. Moreover, it is also associated with drug resistance globally which makes the disease more dreadful. Other than antibiotics, various flavonoids showed medicinal effects against many diseases including S. typhi infection. Flavonoids are a type of plant bioactive metabolite that have potential medicinal efficacy. The goal of this study was to see if certain flavonoids (ellagic acid, eriodictyol, and naringenin) could interact with the outer membrane of osmoporin (PDB ID: 3uu2) receptor in Salmonella and helps in inhibiting its growth. To look for probable ligand-receptor binding relationships, we used Pyrxmolecular docking software. The molecular docking results were analyzed using the Biovia discovery studio visualizer. The current study discovered that selected plant-based compounds interacted with an outer membrane of the osmoporin receptor, resulting in minimization of energy in the range of-6.6 to -7.8 Kcal/mol

In Silico Targeting of influenza virus haemagglutinin receptor protein using Diosmetin, Tangeritin, and Anthocyanidins as potential drugs

Influenza viruses cause acute respiratory illnesses in birds, humans, and other mammals, and are a major public health concern around the world. Pandemic flu could be caused by an unforeseen human adaptation of an influenza subtype or strain rather than currently circulating influenza viruses. The need for plant metabolites-based new anti-influenza drugs appears to be urgent. Blocking Haemeagglutinin (HA) protein is one of the most appealing drug targets to halt the growth of the virus. The influenza virus can acquire resistance to currently existing therapies, therefore necessitating the development of new medications. The plant's bioactive metabolites, flavanoids are having potential medicinal efficacy. The current study aimed to identify certain flavonoids (Diosmetin, Tangeritin, and Anthocyanidins) that might interact with the HA protein of the influenza virus and help in inhibiting its growth. We used PyRx v0.8 for virtual screening and docking studies. The highest binding affinity docked structures were analyzed using PyMOL and Discovery Studio Visualizer. The present study revealed that these naturally occurring compounds interacted with HA protein, resulting in the minimization of energy in the range of -5.2 to -7.0 kcal/mol. Diosmetin showed the best binding affinity of -7.0Kcal/mol. The molecular binding studies revealed that Diosmetin, Tangeritin, and Anthocyanidins are potential compounds to test against HA protein and can be used to develop effective anti-influenza agents

Beneficial effect of heavy metals, antagonistic effect and gene regulations in nutrient translocation through soilless culture

The nutrient movement in plants is regulated with Michaelis-Menten theory and gene regulations. The beneficial effect of heavy metals and other factors affecting positively interact in nutrient translocation in the plant. At the same time antagonistic effects influences in translocation of nutrients are also seen in the plants under soilless culture.The high concentration of nutrients is regulated in the plant system through Michaelis-Menten theory and genetic regulations. Factors such as water, pH, root formation and temperature positively interact in translocation of nutrients in the plant system. The antagonistic effect influences the influx of nutrients in the plant system. The fruitful heavy metals interact to mobilize the macro and micro nutrients in plant system under water based culture and substrate based culture. The antagonistic effect restricts the nutrient transport in the plant. The critical level of nutrient, critical level of heavy metals in nutrient uptake, critical level of antagonistic effect and comparative studies in suitable nutrient transport require investigations in water based culture and substrate based culture. The ideotype test may be required to screen in nutrient translocated plant in soilless culture