(EN) COVID-19 pandemic has led us to design and develop novel organic molecules as medicinally promising lead molecules which can prevent the SARS-CoV-2 virus of the infected patients. The current invention provides potential anti-viral drugs docked against anti-COVID-19 protein targets: SARS-CoV-2 main protease, drug-likeness, efficacy, molecular docking, physicochemical and pharmacokinetic studies of novel synthesized sulfonamide analogues. Physicochemical and pharmacokinetic properties have been evaluated on the basis of certain parameters like Lipinski rule of 5 (RO5 rule) and ADMET (absorption, distribution, metabolism, excretion and toxicity). All the synthesized compounds follow Lipinski rule of five (RO5 rule) and the compounds followed the range of rotational bonds, hydrogen bond acceptors (HBA), hydrogen bond donors (HBD), topological surface area (TPSA), and number of violations, etc. All these compounds shown good pharmacokinetic properties, zero renal OCT2 substrate toxicity and negligible toxicity values. BOILED-egg model was carried out for evaluating the gastrointestinal absorption and brain penetration effect. Compounds 3b and 3d comes under white region of egg and exhibited good gastrointestinal absorption, whereas, 3a, 3c, 3e and 3f compounds fall under yellow region (yolk) of egg which showed good brain penetration effect. All novel sulfonamide analogues including commercially available anti-COVID-19 drugs, Hydroxychloroquine and Umifenovir docked with anti-COVID-19 protein targets, i.e., PDB: 6VWW & 6Y2E. Compound 3c when docked with PDB: 6VWW shown maximum energy of -22.06 kcal/mol with two hydrogen binding interactions which are better than marketed drugs. Similarly, compound 3a exhibited highest energy of -14.00 kcal/mol.
