4.1.3. MM-GBSA

The Gmx\_MMPBSA package was used. A thorough outline has been provided in the Supplementary Data.

#### 4.1.4. DFT

Gaussian 09 and GaussSum3.0 programs were used. A thorough outline has been provided in the Supplementary Data.

#### 4.1.5. ADMET Studies

An ADMET profile was determined using Discovery Studio 4.0 [58,59]. A thorough outline has been provided in the Supplementary Data.

#### 4.1.6. Toxicity Studies

The toxicity profile was determined using Discovery Studio 4.0 [60]. A thorough outline has been provided in the Supplementary Data.

#### *4.2. Chemistry*

The solvents and fine chemicals used in the synthesis of the target molecule were purchased from Sigma-Aldrich at a purity above 99%. All chemicals and apparatuses used in this section are illustrated in the Supplementary Data. Compounds **2** and **4** were synthesized according to the previously reported methods [61].

#### 4.2.1. General Procedure for the Synthesis of Compound **5**

To a solution of ester derivative **4** (0.002 mol) in in absolute ethanol (20 mL), hydrazine hydrate 85% (0.01 mol) was added dropwise with continuous stirring. The mixture was heated with gentle reflux for 2 h. After completion of the reaction, the mixture was cooled. The formed precipitate was filtered, dried, and recrystallized from ethanol to give compound **4**.
