Charge-transfer chemistry of two corticosteroids used adjunctively to treat COVID-19. Part II: The CT reaction of hydrocortisone and dexamethasone donors with TCNQ and fluoranil acceptors in five organic solvents.

Hydrocortisone (termed as D1) and dexamethasone (termed as D2) are corticosteroids currently used to treat COVID-19. COVID-19 is a disease caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). Exploring additional chemical properties of drugs used in the treatment protocols for COVID-19 could help scientists alike improve these treatment protocols and potentially even the vaccines (i.e., Janssen, Moderna, AstraZeneca, Pfizer-BioNTech). In this work, the charge-transfer (CT) properties of these two corticosteroids (D1 and D2) with two universal acceptors: 7,8,8-tetracyanoquinodimethane (termed as TCNQ) and fluoranil (termed as TFQ) in five different solvents were investigated. The examined solvents were MeOH, EtOH, MeCN, CH2Cl2, and CHCl3. The CT interactions formed stable corticosteroid CT complexes in all examined solvents. Several spectroscopic parameters were derived, and the oscillator strength (f) and transition dipole moment (µe.g. ) values revealed that the interaction between the investigated corticosteroids with TCNQ acceptor is much stronger than their interaction with TFQ acceptor. The CT interactions were proposed to process via n â†’ π* transition.

Intermolecular charge-transfer complexes between chlorothiazide antihypertensive drug against iodine sigma and picric acid pi acceptors: DFT and molecular docking interaction study with Covid-19 protease

The interaction of chlorothiazide (CH) as donor (D) with picric acid (PA) and iodine (I2) as π- and σ-acceptors (A), respectively, gives charge-transfer (CT) complexes as a final products. The reaction of donor and acceptors were studied spectrophotometrically. The complexes are generally of the n-π* and n-σ* types, with the ground state wave function primarily characterized by the non-bonding structure. For the micro determination of chlorothiazide using picric acid and iodine as acceptors, the ideal conditions encouraging the formation of complexes are thoroughly explored. It was discovered that the stoichiometry of the molecular structure is 1:1 (D:A). The equilibrium constant and the molar extinction coefficient were calculated using Benesi-Hildebrand and its modifications. DFT/TD-DFT calculations with B3LYP/LanL2DZ and 6-311G++ level of theory were used to provide comparable theoretical data along with electronic energy gap of HOMO→LUMO. Molecular docking calculations have been performed between CT complexes and Covid-19 protease (6LU7) to study the interaction between them and their inhibitory effect.

Insights into the Antimicrobial, Antioxidant, Anti-SARS-CoV-2 and Cytotoxic Activities of Pistacia lentiscus Bark and Phytochemical Profile; In Silico and In Vitro Study.

Foodborne infections and antibiotic resistance pose a serious threat to public health and must be addressed urgently. Pistacia lentiscus is a wild-growing shrub and has been utilized for medicinal applications as well as for culinary purposes. The antibacterial and antioxidant activities of P. lentiscus bark in vitro, as well as the phytochemical composition, are the focus of this inquiry. The bark extract of P. lentiscus showed significant antimicrobial activity in experiments on bacteria and yeast isolated from human and food sources. The exposure time for the complete inhibition of cell viability of P. aeruginosa in the extracts was found to be 5% at 15 min. Phytochemical inquiry of the methanol extract demonstrates the existence of carbohydrates, flavonoids, tannins, coumarins, triterpenes, and alkaloids. Deep phytochemical exploration led to the identification of methyl gallate, gallic acid, kaempferol, quercetin, kaempferol 3-O-α-rhamnoside, kaempferol 3-O-ß-glucoside, and Quercetin-3-O-ß-glucoside. When tested using the DPPH assay, the methanol extracts of P. lentiscus bark demonstrated a high free radical scavenging efficiency. Further, we have performed a molecular modelling study which revealed that the extract of P. lentiscus bark could be a beneficial source for novel flavonoid glycosides inhibitors against SARS-CoV-2 infection. Taken together, this study highlights the Pistacia lentiscus bark methanol extract as a promising antimicrobial and antiviral agent.